5-(difluoromethyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid

C10H10F2N4O2S — CID 102644586

IUPAC5-(difluoromethyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid
SMILESCc1ncsc1CCn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C10H10F2N4O2S/c1-5-6(19-4-13-5)2-3-16-8(9(11)12)7(10(17)18)14-15-16/h4,9H,2-3H2,1H3,(H,17,18)
InChIKeyWNSILMPAVXZZBY-UHFFFAOYSA-N
MW288.28 g/mol
LogP1.92
Rot. Bonds5

About 5-(difluoromethyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid

5-(difluoromethyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid (PubChem CID 102644586) has the molecular formula C10H10F2N4O2S and a molecular weight of 288.28 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid
PubChem CID102644586
Molecular FormulaC10H10F2N4O2S
Molecular Weight288.28 g/mol
Exact Mass288.05
IUPAC Name5-(difluoromethyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid
SMILESCc1ncsc1CCn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C10H10F2N4O2S/c1-5-6(19-4-13-5)2-3-16-8(9(11)12)7(10(17)18)14-15-16/h4,9H,2-3H2,1H3,(H,17,18)
InChIKeyWNSILMPAVXZZBY-UHFFFAOYSA-N
XLogP1.92
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(difluoromethyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]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

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid (CID 102644586) is 5-(difluoromethyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid is Cc1ncsc1CCn1nnc(C(=O)O)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid?
The InChIKey is WNSILMPAVXZZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N4O2S/c1-5-6(19-4-13-5)2-3-16-8(9(11)12)7(10(17)18)14-15-16/h4,9H,2-3H2,1H3,(H,17,18).
What are the key properties of 5-(difluoromethyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid?
5-(difluoromethyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid has a molecular weight of 288.28 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 102644586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).