1-(2,6-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid

C12H11F2N3O2 — CID 43325155

IUPAC1-(2,6-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1-c1c(F)cccc1F
InChIInChI=1S/C12H11F2N3O2/c1-6(2)10-9(12(18)19)15-16-17(10)11-7(13)4-3-5-8(11)14/h3-6H,1-2H3,(H,18,19)
InChIKeyMCZVFXVNWPDVCT-UHFFFAOYSA-N
MW267.24 g/mol
LogP2.37
Rot. Bonds3

About 1-(2,6-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid

1-(2,6-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 43325155) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.24 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID43325155
Molecular FormulaC12H11F2N3O2
Molecular Weight267.24 g/mol
Exact Mass267.08
IUPAC Name1-(2,6-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1-c1c(F)cccc1F
InChIInChI=1S/C12H11F2N3O2/c1-6(2)10-9(12(18)19)15-16-17(10)11-7(13)4-3-5-8(11)14/h3-6H,1-2H3,(H,18,19)
InChIKeyMCZVFXVNWPDVCT-UHFFFAOYSA-N
XLogP2.37
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,6-difluorophenyl)-5-propan-2-yltriazole-4-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

Related Compounds

1-(3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43325066
5-propan-2-yl-1-(2,4,5-trifluorophenyl)triazole-4-carboxylic acid
CID 62816771
1-(4-bromo-3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 65436372
1-[(2-chloro-3-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 115984150
1-(4-fluoro-2-methylphenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43325114
1-(5-bromo-2,4-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 102854095
1-(2-bromo-5-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 107626220
5-propan-2-yl-1-(3-propan-2-yloxycarbonylphenyl)triazole-4-carboxylic acid
CID 94940254
1-(3-carboxy-2-methyl-5-phenylphenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 174629160
1-ethyl-5-propan-2-yltriazole-4-carboxylic acid
CID 62061254
1-[(3,4-difluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 82929585
1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 55030141

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(2,6-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid (CID 43325155) is 1-(2,6-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,6-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2,6-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid is CC(C)c1c(C(=O)O)nnn1-c1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is MCZVFXVNWPDVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c1-6(2)10-9(12(18)19)15-16-17(10)11-7(13)4-3-5-8(11)14/h3-6H,1-2H3,(H,18,19).
What are the key properties of 1-(2,6-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid?
1-(2,6-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 267.24 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 43325155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).