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

C9H7N3O2 — CID 6484108

IUPAC3-(1H-1,2,4-triazol-5-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C9H7N3O2/c13-9(14)7-3-1-2-6(4-7)8-10-5-11-12-8/h1-5H,(H,13,14)(H,10,11,12)
InChIKeySCWSKIDSSDPELO-UHFFFAOYSA-N
MW189.17 g/mol
LogP1.17
Rot. Bonds2

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

3-(1H-1,2,4-triazol-5-yl)benzoic acid (PubChem CID 6484108) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-yl)benzoic acid.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-yl)benzoic acid
PubChem CID6484108
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Name3-(1H-1,2,4-triazol-5-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C9H7N3O2/c13-9(14)7-3-1-2-6(4-7)8-10-5-11-12-8/h1-5H,(H,13,14)(H,10,11,12)
InChIKeySCWSKIDSSDPELO-UHFFFAOYSA-N
XLogP1.17
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,2,4-triazol-5-yl)benzoic acid?
The IUPAC name of 3-(1H-1,2,4-triazol-5-yl)benzoic acid (CID 6484108) is 3-(1H-1,2,4-triazol-5-yl)benzoic acid.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-yl)benzoic acid?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-yl)benzoic acid is O=C(O)c1cccc(-c2ncn[nH]2)c1.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-yl)benzoic acid?
The InChIKey is SCWSKIDSSDPELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2/c13-9(14)7-3-1-2-6(4-7)8-10-5-11-12-8/h1-5H,(H,13,14)(H,10,11,12).
What are the key properties of 3-(1H-1,2,4-triazol-5-yl)benzoic acid?
3-(1H-1,2,4-triazol-5-yl)benzoic acid has a molecular weight of 189.17 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-yl)benzoic acid is sourced from PubChem (CID 6484108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).