4-[(2-phenyltriazol-4-yl)methylcarbamoyl]benzoic acid

C17H14N4O3 — CID 167931495

IUPAC4-[(2-phenyltriazol-4-yl)methylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)NCc2cnn(-c3ccccc3)n2)cc1
InChIInChI=1S/C17H14N4O3/c22-16(12-6-8-13(9-7-12)17(23)24)18-10-14-11-19-21(20-14)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,18,22)(H,23,24)
InChIKeyACEUVXSVHABNSS-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.90
Rot. Bonds5

About 4-[(2-phenyltriazol-4-yl)methylcarbamoyl]benzoic acid

4-[(2-phenyltriazol-4-yl)methylcarbamoyl]benzoic acid (PubChem CID 167931495) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-[(2-phenyltriazol-4-yl)methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-phenyltriazol-4-yl)methylcarbamoyl]benzoic acid
PubChem CID167931495
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name4-[(2-phenyltriazol-4-yl)methylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)NCc2cnn(-c3ccccc3)n2)cc1
InChIInChI=1S/C17H14N4O3/c22-16(12-6-8-13(9-7-12)17(23)24)18-10-14-11-19-21(20-14)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,18,22)(H,23,24)
InChIKeyACEUVXSVHABNSS-UHFFFAOYSA-N
XLogP1.90
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[(2-phenyltriazol-4-yl)methyl]acetamide
CID 39871069
3,4-difluoro-N-[2-(2-phenyltriazol-4-yl)ethyl]benzamide
CID 146152234
2-(hydroxymethyl)-2-[(2-phenyltriazol-4-yl)methylamino]propane-1,3-diol
CID 107850523
2-[(2-phenyltriazol-4-yl)methylamino]propanoic acid
CID 54959625
3-fluoro-N-[2-(2-phenyltriazol-4-yl)ethyl]benzamide
CID 146152232
N-[(2-phenyltriazol-4-yl)methyl]ethanamine;hydrochloride
CID 71758233
3-[[(2-phenyltriazol-4-yl)methylamino]methyl]-N-propylbenzamide
CID 60614443
3-fluoro-N-[2-(2-phenyltriazol-4-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 146152245
4-(benzamidomethyl)benzoic acid
CID 10879683
2-(azetidin-3-yl)-5-methyl-N-[(2-phenyltriazol-4-yl)methyl]-1,3-oxazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 167944945
methyl 4-[(2-phenyltriazol-4-yl)methylamino]butanoate
CID 60782497
2-phenyl-N-[(1-phenylpyrazol-4-yl)methyl]triazole-4-carboxamide
CID 134036061

Frequently Asked Questions

What is the IUPAC name of 4-[(2-phenyltriazol-4-yl)methylcarbamoyl]benzoic acid?
The IUPAC name of 4-[(2-phenyltriazol-4-yl)methylcarbamoyl]benzoic acid (CID 167931495) is 4-[(2-phenyltriazol-4-yl)methylcarbamoyl]benzoic acid.
What is the SMILES notation for 4-[(2-phenyltriazol-4-yl)methylcarbamoyl]benzoic acid?
The canonical SMILES for 4-[(2-phenyltriazol-4-yl)methylcarbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)NCc2cnn(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[(2-phenyltriazol-4-yl)methylcarbamoyl]benzoic acid?
The InChIKey is ACEUVXSVHABNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c22-16(12-6-8-13(9-7-12)17(23)24)18-10-14-11-19-21(20-14)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,18,22)(H,23,24).
What are the key properties of 4-[(2-phenyltriazol-4-yl)methylcarbamoyl]benzoic acid?
4-[(2-phenyltriazol-4-yl)methylcarbamoyl]benzoic acid has a molecular weight of 322.32 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-phenyltriazol-4-yl)methylcarbamoyl]benzoic acid is sourced from PubChem (CID 167931495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).