4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzoic acid

C14H10N4O2 — CID 177307387

IUPAC4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nc(-c3cccnc3)n[nH]2)cc1
InChIInChI=1S/C14H10N4O2/c19-14(20)10-5-3-9(4-6-10)12-16-13(18-17-12)11-2-1-7-15-8-11/h1-8H,(H,19,20)(H,16,17,18)
InChIKeyWEHIIWRXQQOVSY-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.23
Rot. Bonds3

About 4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzoic acid

4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzoic acid (PubChem CID 177307387) has the molecular formula C14H10N4O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is 4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzoic acid
PubChem CID177307387
Molecular FormulaC14H10N4O2
Molecular Weight266.26 g/mol
Exact Mass266.08
IUPAC Name4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nc(-c3cccnc3)n[nH]2)cc1
InChIInChI=1S/C14H10N4O2/c19-14(20)10-5-3-9(4-6-10)12-16-13(18-17-12)11-2-1-7-15-8-11/h1-8H,(H,19,20)(H,16,17,18)
InChIKeyWEHIIWRXQQOVSY-UHFFFAOYSA-N
XLogP2.23
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-N-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]acetamide
CID 168522742
4-pyridin-3-ylbenzoic acid;hydrochloride
CID 69483183
cis-(1R,3S)-2,2-dimethyl-3-[[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95390981
3-[5-(3-bromophenyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 918282
2-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168609110
3,5-bis(5-phenyl-1H-1,2,4-triazol-3-yl)pyridine
CID 118529419
1-chloro-3-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)anilino]propan-2-ol
CID 168639271
sodium 2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)pyridine
CID 22564555
5-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine
CID 43826587
4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyridine
CID 4570745
3-[5-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 43826489
4-methylbenzenesulfonic acid;2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzonitrile
CID 158947264

Frequently Asked Questions

What is the IUPAC name of 4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzoic acid?
The IUPAC name of 4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzoic acid (CID 177307387) is 4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzoic acid.
What is the SMILES notation for 4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzoic acid?
The canonical SMILES for 4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzoic acid is O=C(O)c1ccc(-c2nc(-c3cccnc3)n[nH]2)cc1.
What is the InChIKey of 4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzoic acid?
The InChIKey is WEHIIWRXQQOVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2/c19-14(20)10-5-3-9(4-6-10)12-16-13(18-17-12)11-2-1-7-15-8-11/h1-8H,(H,19,20)(H,16,17,18).
What are the key properties of 4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzoic acid?
4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzoic acid has a molecular weight of 266.26 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzoic acid is sourced from PubChem (CID 177307387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).