2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid

C15H17N3O2 — CID 103431013

IUPAC2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(-c2nc(C3CC3)nn2C)c1C(=O)O
InChIInChI=1S/C15H17N3O2/c1-8-4-5-9(2)12(15(19)20)11(8)14-16-13(10-6-7-10)17-18(14)3/h4-5,10H,6-7H2,1-3H3,(H,19,20)
InChIKeyPPIMURSFGLRCBJ-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.67
Rot. Bonds3

About 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid

2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid (PubChem CID 103431013) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid
PubChem CID103431013
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(-c2nc(C3CC3)nn2C)c1C(=O)O
InChIInChI=1S/C15H17N3O2/c1-8-4-5-9(2)12(15(19)20)11(8)14-16-13(10-6-7-10)17-18(14)3/h4-5,10H,6-7H2,1-3H3,(H,19,20)
InChIKeyPPIMURSFGLRCBJ-UHFFFAOYSA-N
XLogP2.67
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid?
The IUPAC name of 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid (CID 103431013) is 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid is Cc1ccc(C)c(-c2nc(C3CC3)nn2C)c1C(=O)O.
What is the InChIKey of 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid?
The InChIKey is PPIMURSFGLRCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-8-4-5-9(2)12(15(19)20)11(8)14-16-13(10-6-7-10)17-18(14)3/h4-5,10H,6-7H2,1-3H3,(H,19,20).
What are the key properties of 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid?
2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid has a molecular weight of 271.32 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid is sourced from PubChem (CID 103431013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).