1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid

C9H9F2N5O2 — CID 103115599

IUPAC1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
SMILESCn1cncc1-c1c(C(=O)O)nnn1CC(F)F
InChIInChI=1S/C9H9F2N5O2/c1-15-4-12-2-5(15)8-7(9(17)18)13-14-16(8)3-6(10)11/h2,4,6H,3H2,1H3,(H,17,18)
InChIKeyIWVQEPJPRKIILY-UHFFFAOYSA-N
MW257.20 g/mol
LogP0.64
Rot. Bonds4

About 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid

1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid (PubChem CID 103115599) has the molecular formula C9H9F2N5O2 and a molecular weight of 257.20 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
PubChem CID103115599
Molecular FormulaC9H9F2N5O2
Molecular Weight257.20 g/mol
Exact Mass257.07
IUPAC Name1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
SMILESCn1cncc1-c1c(C(=O)O)nnn1CC(F)F
InChIInChI=1S/C9H9F2N5O2/c1-15-4-12-2-5(15)8-7(9(17)18)13-14-16(8)3-6(10)11/h2,4,6H,3H2,1H3,(H,17,18)
InChIKeyIWVQEPJPRKIILY-UHFFFAOYSA-N
XLogP0.64
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-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-Fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115511
5-(3-Methylimidazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
CID 103115528
5-(3-Methylimidazol-4-yl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid
CID 103115529
5-(3-Methylimidazol-4-yl)-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylic acid
CID 103115530
5-(3-Methylimidazol-4-yl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylic acid
CID 103115553
5-(3-Methylimidazol-4-yl)-1-(4,4,4-trifluorobutyl)triazole-4-carboxylic acid
CID 103115587
1-(2-Fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
CID 103115631
Ethyl 1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate
CID 103115640
Ethyl 5-(3-methylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylate
CID 103115709
Ethyl 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate
CID 103115903
Ethyl 1-(2-fluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylate
CID 103116017
5-(3-Methylimidazol-4-yl)-1-(2,2,2-trifluoroethyl)triazole-4-carboxylic acid
CID 113777251

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid (CID 103115599) is 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid is Cn1cncc1-c1c(C(=O)O)nnn1CC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid?
The InChIKey is IWVQEPJPRKIILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N5O2/c1-15-4-12-2-5(15)8-7(9(17)18)13-14-16(8)3-6(10)11/h2,4,6H,3H2,1H3,(H,17,18).
What are the key properties of 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid?
1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid has a molecular weight of 257.20 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 103115599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).