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Pharmaceutical impurity

Trazodone BP Impurity B

Trazodone BP Impurity B is listed in the pharmaceutical impurity collection under CAS 62337-66-0. Its represented structure has formula C19H23N5O and a calculated molecular weight of 337.43 g/mol.

2D chemical structure

O N N N N N

Chemical identity

Catalog name
Trazodone BP Impurity B
Common name
Trazodone BP Impurity B
Chemical name
2-[3-(4-phenylpiperazin-1-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CAS
62337-66-0
SMILES
O=c1n(CCCN2CCN(c3ccccc3)CC2)nc2ccccn12
InChI
InChI=1S/C19H23N5O/c25-19-23-11-5-4-9-18(23)20-24(19)12-6-10-21-13-15-22(16-14-21)17-7-2-1-3-8-17/h1-5,7-9,11H,6,10,12-16H2
InChIKey
JGIRPKCVHRVHJZ-UHFFFAOYSA-N
Associated API
Trazodone BP

Record ID: A70c805f96d48

Computed properties

C19H23N5O Molecular formula
337.427 g/molMolecular weight
337.1903 DaMonoisotopic exact mass
45.78 ŲTopological polar surface area
1.7083 Calculated LogP (Wildman–Crippen)
99.164 cm³/molMolar refractivity (Wildman–Crippen)
4 countHydrogen-bond acceptors
0 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 5 10 15 20 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight337.42754.94
Calculated LogP (Wildman–Crippen)1.708337.05
Topological polar surface area45.7827.20
Hydrogen-bond acceptors450.68
Hydrogen-bond donors011.28
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC19H23N5Odimensionless
Molecular weight337.427g/mol
Monoisotopic exact mass337.1903Da
Topological polar surface area45.78Ų
Calculated LogP (Wildman–Crippen)1.7083dimensionless
Molar refractivity (Wildman–Crippen)99.164cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors0count
Rotatable bonds (strict)5count
Heavy atoms25count
Heteroatoms6count
Rings4count
Aromatic rings3count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles2count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3684fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area146.4543Ų
Valence electrons130count
Radical electrons0count
Bertz complexity877.4708index
Balaban J1.2813index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Trazodone BP Impurity B

Qualification and safety assessment of Trazodone BP Impurity B

Explore toxicological qualification of Trazodone BP Impurity B and ICH M7 mutagenic impurity assessment of Trazodone BP Impurity B for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Trazodone BP Impurity B and acceptable intake and limit justification for Trazodone BP Impurity B. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

Discuss an assessment for Trazodone BP Impurity B

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