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

C10H9N3O2 — CID 54594710

IUPAC3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid
SMILESCc1nc(-c2cccc(C(=O)O)c2)n[nH]1
InChIInChI=1S/C10H9N3O2/c1-6-11-9(13-12-6)7-3-2-4-8(5-7)10(14)15/h2-5H,1H3,(H,14,15)(H,11,12,13)
InChIKeyCVTUAYQYHGDCHO-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.48
Rot. Bonds2

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

3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid (PubChem CID 54594710) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is 3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid.

Molecular Properties

Compound Name3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid
PubChem CID54594710
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid
SMILESCc1nc(-c2cccc(C(=O)O)c2)n[nH]1
InChIInChI=1S/C10H9N3O2/c1-6-11-9(13-12-6)7-3-2-4-8(5-7)10(14)15/h2-5H,1H3,(H,14,15)(H,11,12,13)
InChIKeyCVTUAYQYHGDCHO-UHFFFAOYSA-N
XLogP1.48
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-Ethyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 24206741
2-(1H-1,2,4-Triazol-5-yl)benzoic acid
CID 25219503
3-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 7127818
3-(1H-1,2,4-triazol-5-yl)benzoic acid
CID 6484108
4-(1H-1,2,4-triazol-5-yl)benzoic acid
CID 6484109
4-(5-methyl-4H-1,2,4-triazol-3-yl)benzoic acid
CID 54595205
3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-4-fluorobenzoic acid
CID 71554719
3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]benzoic acid
CID 71554930
3-(2-Methyl-1,2,4-triazol-3-yl)benzoicacid
CID 62925327
4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid
CID 62925501
4-(dimethyl-4H-1,2,4-triazol-3-yl)benzoic acid
CID 62926719
2-(1H-1,2,4-Triazol-5-ylmethyl)benzoic acid
CID 138990974

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid?
The IUPAC name of 3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid (CID 54594710) is 3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid.
What is the SMILES notation for 3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid?
The canonical SMILES for 3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid is Cc1nc(-c2cccc(C(=O)O)c2)n[nH]1.
What is the InChIKey of 3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid?
The InChIKey is CVTUAYQYHGDCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c1-6-11-9(13-12-6)7-3-2-4-8(5-7)10(14)15/h2-5H,1H3,(H,14,15)(H,11,12,13).
What are the key properties of 3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid?
3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid has a molecular weight of 203.20 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid is sourced from PubChem (CID 54594710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).