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

C11H11N3O2 — CID 62925501

IUPAC4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid
SMILESCCc1nc(-c2ccc(C(=O)O)cc2)n[nH]1
InChIInChI=1S/C11H11N3O2/c1-2-9-12-10(14-13-9)7-3-5-8(6-4-7)11(15)16/h3-6H,2H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyNXOMGTCNHIOPIH-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.73
Rot. Bonds3

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

4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid (PubChem CID 62925501) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid
PubChem CID62925501
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid
SMILESCCc1nc(-c2ccc(C(=O)O)cc2)n[nH]1
InChIInChI=1S/C11H11N3O2/c1-2-9-12-10(14-13-9)7-3-5-8(6-4-7)11(15)16/h3-6H,2H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyNXOMGTCNHIOPIH-UHFFFAOYSA-N
XLogP1.73
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid?
The IUPAC name of 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid (CID 62925501) is 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid.
What is the SMILES notation for 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid?
The canonical SMILES for 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid is CCc1nc(-c2ccc(C(=O)O)cc2)n[nH]1.
What is the InChIKey of 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid?
The InChIKey is NXOMGTCNHIOPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-2-9-12-10(14-13-9)7-3-5-8(6-4-7)11(15)16/h3-6H,2H2,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid?
4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid has a molecular weight of 217.23 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoic acid is sourced from PubChem (CID 62925501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).