1-(2-chloro-4,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid

C10H6ClF2N3O2 — CID 83087536

IUPAC1-(2-chloro-4,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCc1nc(C(=O)O)nn1-c1c(F)cc(F)cc1Cl
InChIInChI=1S/C10H6ClF2N3O2/c1-4-14-9(10(17)18)15-16(4)8-6(11)2-5(12)3-7(8)13/h2-3H,1H3,(H,17,18)
InChIKeyRVACIMINCWTFQB-UHFFFAOYSA-N
MW273.63 g/mol
LogP2.21
Rot. Bonds2

About 1-(2-chloro-4,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid

1-(2-chloro-4,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 83087536) has the molecular formula C10H6ClF2N3O2 and a molecular weight of 273.63 g/mol. Its IUPAC name is 1-(2-chloro-4,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-4,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
PubChem CID83087536
Molecular FormulaC10H6ClF2N3O2
Molecular Weight273.63 g/mol
Exact Mass273.01
IUPAC Name1-(2-chloro-4,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCc1nc(C(=O)O)nn1-c1c(F)cc(F)cc1Cl
InChIInChI=1S/C10H6ClF2N3O2/c1-4-14-9(10(17)18)15-16(4)8-6(11)2-5(12)3-7(8)13/h2-3H,1H3,(H,17,18)
InChIKeyRVACIMINCWTFQB-UHFFFAOYSA-N
XLogP2.21
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.63
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2-chloro-4,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(2-chloro-4,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid (CID 83087536) is 1-(2-chloro-4,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-4,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(2-chloro-4,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid is Cc1nc(C(=O)O)nn1-c1c(F)cc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is RVACIMINCWTFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2N3O2/c1-4-14-9(10(17)18)15-16(4)8-6(11)2-5(12)3-7(8)13/h2-3H,1H3,(H,17,18).
What are the key properties of 1-(2-chloro-4,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
1-(2-chloro-4,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 273.63 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 83087536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).