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Pharmaceutical impurity

5-(4'-Methyl-2-biphenyl)tetrazole-d4

5-(4'-Methyl-2-biphenyl)tetrazole-d4 is listed in the pharmaceutical impurity collection under CAS 1420880-37-0. Its represented structure has formula C14H12N4 and a calculated molecular weight of 240.30 g/mol.

2D chemical structure

2 H 2 H N N N H N 2 H 2 H

Chemical identity

Catalog name
5-(4'-Methyl-2-biphenyl)tetrazole-d4
Common name
5-(4'-Methyl-2-biphenyl)tetrazole-d4
Chemical name
5-[2-(2,3,5,6-tetradeuterio-4-methyl-phenyl)phenyl]-1H-tetrazole
CAS
1420880-37-0
SMILES
[2H]c1c([2H])c(-c2ccccc2-c2nnn[nH]2)c([2H])c([2H])c1C
InChI
InChI=1S/C14H12N4/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(12)14-15-17-18-16-14/h2-9H,1H3,(H,15,16,17,18)/i6D,7D,8D,9D
InChIKey
VWOJMXKARYCRCC-YKVCKAMESA-N
Associated API
Valsartan

Record ID: Abe34e0edae0c

Computed properties

C14H12N4 Molecular formula
240.3024 g/molMolecular weight
240.1313 DaMonoisotopic exact mass
54.46 ŲTopological polar surface area
2.8421 Calculated LogP (Wildman–Crippen)
69.7867 cm³/molMolar refractivity (Wildman–Crippen)
3 countHydrogen-bond acceptors
1 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The structure contains 4 isotopically specified atoms.

Molecular descriptor profile

Descriptor radar

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

Structural feature counts

0 1 2 3 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N 0 3 6 9 12 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 weight240.302427.65
Calculated LogP (Wildman–Crippen)2.842158.61
Topological polar surface area54.4635.62
Hydrogen-bond acceptors333.13
Hydrogen-bond donors138.08
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC14H12N4dimensionless
Molecular weight240.3024g/mol
Monoisotopic exact mass240.1313Da
Topological polar surface area54.46Ų
Calculated LogP (Wildman–Crippen)2.8421dimensionless
Molar refractivity (Wildman–Crippen)69.7867cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors1count
Rotatable bonds (strict)2count
Heavy atoms18count
Heteroatoms4count
Rings3count
Aromatic rings3count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.0714fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms4count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area110.3039Ų
Valence electrons88count
Radical electrons0count
Bertz complexity817.2943index
Balaban J2.3513index

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 5-(4'-Methyl-2-biphenyl)tetrazole-d4

Qualification and safety assessment of 5-(4'-Methyl-2-biphenyl)tetrazole-d4

Explore toxicological qualification of 5-(4'-Methyl-2-biphenyl)tetrazole-d4 and ICH M7 mutagenic impurity assessment of 5-(4'-Methyl-2-biphenyl)tetrazole-d4 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 5-(4'-Methyl-2-biphenyl)tetrazole-d4 and acceptable intake and limit justification for 5-(4'-Methyl-2-biphenyl)tetrazole-d4. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

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.

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