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

C14H11FN4O2S — CID 94962616

IUPAC5-[(4-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxylic acid
SMILESCc1csc(-n2nnc(C(=O)O)c2Cc2ccc(F)cc2)n1
InChIInChI=1S/C14H11FN4O2S/c1-8-7-22-14(16-8)19-11(12(13(20)21)17-18-19)6-9-2-4-10(15)5-3-9/h2-5,7H,6H2,1H3,(H,20,21)
InChIKeyUXMHQDBFTQNQIJ-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.46
Rot. Bonds4

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

5-[(4-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxylic acid (PubChem CID 94962616) has the molecular formula C14H11FN4O2S and a molecular weight of 318.33 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxylic acid
PubChem CID94962616
Molecular FormulaC14H11FN4O2S
Molecular Weight318.33 g/mol
Exact Mass318.06
IUPAC Name5-[(4-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxylic acid
SMILESCc1csc(-n2nnc(C(=O)O)c2Cc2ccc(F)cc2)n1
InChIInChI=1S/C14H11FN4O2S/c1-8-7-22-14(16-8)19-11(12(13(20)21)17-18-19)6-9-2-4-10(15)5-3-9/h2-5,7H,6H2,1H3,(H,20,21)
InChIKeyUXMHQDBFTQNQIJ-UHFFFAOYSA-N
XLogP2.46
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(4-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-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

5-[(4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid
CID 82220753
5-benzyl-1-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82201307
1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 82205240
1-[1-(4-methyl-1,3-thiazol-2-yl)-5-phenyltriazol-4-yl]ethanone
CID 82221169
5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 53366340
5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carboxylic acid
CID 94940495
1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 94962702
methyl 5-amino-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]triazole-4-carboxylate
CID 94962515
5-benzyl-1-bromotriazole-4-carboxylic acid
CID 156756339
5-benzyl-1-ethyltriazole-4-carboxylic acid
CID 82207159
ethyl 5-amino-4-methyl-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-3-carboxylate
CID 82590106
5-(4-fluorophenyl)-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid
CID 82220746

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxylic acid?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxylic acid (CID 94962616) is 5-[(4-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxylic acid is Cc1csc(-n2nnc(C(=O)O)c2Cc2ccc(F)cc2)n1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxylic acid?
The InChIKey is UXMHQDBFTQNQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O2S/c1-8-7-22-14(16-8)19-11(12(13(20)21)17-18-19)6-9-2-4-10(15)5-3-9/h2-5,7H,6H2,1H3,(H,20,21).
What are the key properties of 5-[(4-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxylic acid?
5-[(4-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxylic acid has a molecular weight of 318.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 94962616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).