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

C10H9F3N4O2S — CID 102642776

IUPAC1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCc1ncsc1CCn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C10H9F3N4O2S/c1-5-6(20-4-14-5)2-3-17-8(10(11,12)13)7(9(18)19)15-16-17/h4H,2-3H2,1H3,(H,18,19)
InChIKeyPBZBFSHCLMYMBO-UHFFFAOYSA-N
MW306.27 g/mol
LogP2.00
Rot. Bonds4

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

1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642776) has the molecular formula C10H9F3N4O2S and a molecular weight of 306.27 g/mol. Its IUPAC name is 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642776
Molecular FormulaC10H9F3N4O2S
Molecular Weight306.27 g/mol
Exact Mass306.04
IUPAC Name1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCc1ncsc1CCn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C10H9F3N4O2S/c1-5-6(20-4-14-5)2-3-17-8(10(11,12)13)7(9(18)19)15-16-17/h4H,2-3H2,1H3,(H,18,19)
InChIKeyPBZBFSHCLMYMBO-UHFFFAOYSA-N
XLogP2.00
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)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 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642776) is 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is Cc1ncsc1CCn1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is PBZBFSHCLMYMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O2S/c1-5-6(20-4-14-5)2-3-17-8(10(11,12)13)7(9(18)19)15-16-17/h4H,2-3H2,1H3,(H,18,19).
What are the key properties of 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 306.27 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).