2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid

C16H19N3O2 — CID 103431010

IUPAC2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(-c2nncn2C2CCCC2)c1C(=O)O
InChIInChI=1S/C16H19N3O2/c1-10-7-8-11(2)14(16(20)21)13(10)15-18-17-9-19(15)12-5-3-4-6-12/h7-9,12H,3-6H2,1-2H3,(H,20,21)
InChIKeyKWOYBDXSYJUFPH-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.38
Rot. Bonds3

About 2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid

2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid (PubChem CID 103431010) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid
PubChem CID103431010
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(-c2nncn2C2CCCC2)c1C(=O)O
InChIInChI=1S/C16H19N3O2/c1-10-7-8-11(2)14(16(20)21)13(10)15-18-17-9-19(15)12-5-3-4-6-12/h7-9,12H,3-6H2,1-2H3,(H,20,21)
InChIKeyKWOYBDXSYJUFPH-UHFFFAOYSA-N
XLogP3.38
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid?
The IUPAC name of 2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid (CID 103431010) is 2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid is Cc1ccc(C)c(-c2nncn2C2CCCC2)c1C(=O)O.
What is the InChIKey of 2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid?
The InChIKey is KWOYBDXSYJUFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-10-7-8-11(2)14(16(20)21)13(10)15-18-17-9-19(15)12-5-3-4-6-12/h7-9,12H,3-6H2,1-2H3,(H,20,21).
What are the key properties of 2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid?
2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid has a molecular weight of 285.35 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopentyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid is sourced from PubChem (CID 103431010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).