2-[4-(2H-triazol-4-yl)phenyl]benzoic acid

C15H11N3O2 — CID 174755890

IUPAC2-[4-(2H-triazol-4-yl)phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C15H11N3O2/c19-15(20)13-4-2-1-3-12(13)10-5-7-11(8-6-10)14-9-16-18-17-14/h1-9H,(H,19,20)(H,16,17,18)
InChIKeyPNSZHCWYRIAOMY-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.84
Rot. Bonds3

About 2-[4-(2H-triazol-4-yl)phenyl]benzoic acid

2-[4-(2H-triazol-4-yl)phenyl]benzoic acid (PubChem CID 174755890) has the molecular formula C15H11N3O2 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-[4-(2H-triazol-4-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(2H-triazol-4-yl)phenyl]benzoic acid
PubChem CID174755890
Molecular FormulaC15H11N3O2
Molecular Weight265.27 g/mol
Exact Mass265.09
IUPAC Name2-[4-(2H-triazol-4-yl)phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C15H11N3O2/c19-15(20)13-4-2-1-3-12(13)10-5-7-11(8-6-10)14-9-16-18-17-14/h1-9H,(H,19,20)(H,16,17,18)
InChIKeyPNSZHCWYRIAOMY-UHFFFAOYSA-N
XLogP2.84
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2H-triazol-4-yl)benzoic acid
CID 58971816
2-[3,5-bis(2-carboxyphenyl)phenyl]benzoic acid
CID 21428532
acetylene;2-phenylbenzoic acid
CID 67726329
5-(2-carboxyphenyl)benzene-1,3-dicarboxylic acid
CID 53218447
2-(4-phosphanylphenyl)benzoic acid
CID 58612433
benzoic acid;ethane;bis(2-phenylbenzoic acid)
CID 158851382
2-(2H-tetrazol-5-yl)benzoic acid
CID 555192
4-(2-carboxyphenyl)-2-(4-carboxyphenyl)benzoic acid
CID 102275934
2-[2-(2-phenylphenyl)phenyl]benzoic acid
CID 141238749
2-[6-(4-fluorophenyl)-2-pyridinyl]benzoic acid
CID 90041623
2-(4-cyanophenyl)benzoic acid
CID 2757952
carbonic acid;4-(4-nitrophenyl)-2H-triazole
CID 175214454

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2H-triazol-4-yl)phenyl]benzoic acid?
The IUPAC name of 2-[4-(2H-triazol-4-yl)phenyl]benzoic acid (CID 174755890) is 2-[4-(2H-triazol-4-yl)phenyl]benzoic acid.
What is the SMILES notation for 2-[4-(2H-triazol-4-yl)phenyl]benzoic acid?
The canonical SMILES for 2-[4-(2H-triazol-4-yl)phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(-c2cn[nH]n2)cc1.
What is the InChIKey of 2-[4-(2H-triazol-4-yl)phenyl]benzoic acid?
The InChIKey is PNSZHCWYRIAOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2/c19-15(20)13-4-2-1-3-12(13)10-5-7-11(8-6-10)14-9-16-18-17-14/h1-9H,(H,19,20)(H,16,17,18).
What are the key properties of 2-[4-(2H-triazol-4-yl)phenyl]benzoic acid?
2-[4-(2H-triazol-4-yl)phenyl]benzoic acid has a molecular weight of 265.27 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2H-triazol-4-yl)phenyl]benzoic acid is sourced from PubChem (CID 174755890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).