2-[4-(1,2,4-triazol-1-ylmethyl)anilino]-1,3-thiazole-4-carboxylic acid

C13H11N5O2S — CID 45494701

IUPAC2-[4-(1,2,4-triazol-1-ylmethyl)anilino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(Nc2ccc(Cn3cncn3)cc2)n1
InChIInChI=1S/C13H11N5O2S/c19-12(20)11-6-21-13(17-11)16-10-3-1-9(2-4-10)5-18-8-14-7-15-18/h1-4,6-8H,5H2,(H,16,17)(H,19,20)
InChIKeyOZSLFMOWJYFHOP-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.22
Rot. Bonds5

About 2-[4-(1,2,4-triazol-1-ylmethyl)anilino]-1,3-thiazole-4-carboxylic acid

2-[4-(1,2,4-triazol-1-ylmethyl)anilino]-1,3-thiazole-4-carboxylic acid (PubChem CID 45494701) has the molecular formula C13H11N5O2S and a molecular weight of 301.33 g/mol. Its IUPAC name is 2-[4-(1,2,4-triazol-1-ylmethyl)anilino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(1,2,4-triazol-1-ylmethyl)anilino]-1,3-thiazole-4-carboxylic acid
PubChem CID45494701
Molecular FormulaC13H11N5O2S
Molecular Weight301.33 g/mol
Exact Mass301.06
IUPAC Name2-[4-(1,2,4-triazol-1-ylmethyl)anilino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(Nc2ccc(Cn3cncn3)cc2)n1
InChIInChI=1S/C13H11N5O2S/c19-12(20)11-6-21-13(17-11)16-10-3-1-9(2-4-10)5-18-8-14-7-15-18/h1-4,6-8H,5H2,(H,16,17)(H,19,20)
InChIKeyOZSLFMOWJYFHOP-UHFFFAOYSA-N
XLogP2.22
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-(1,2,4-triazol-1-ylmethyl)anilino]-1,3-thiazole-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

2-(4-tert-butylanilino)-1,3-thiazole-4-carboxylic acid
CID 79023863
3-chloro-2,2-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 63679034
2-(4-butoxyanilino)-1,3-thiazole-4-carboxylic acid
CID 82030619
2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378898
2-thiophen-2-yl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 36516876
2-hydrazinyl-1,3-thiazole-4-carboxylic acid
CID 15074804
2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxylic acid
CID 79024072
1-[2-(1,2,4-triazol-1-ylmethyl)-1,3-thiazol-4-yl]ethanone
CID 131008296
2-amino-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide
CID 60847179
[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanol
CID 7162035
2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 31959091
dicopper;bis(pyridine-2,6-dicarboxylate);1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole;tetrahydrate
CID 139081457

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2,4-triazol-1-ylmethyl)anilino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-(1,2,4-triazol-1-ylmethyl)anilino]-1,3-thiazole-4-carboxylic acid (CID 45494701) is 2-[4-(1,2,4-triazol-1-ylmethyl)anilino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-(1,2,4-triazol-1-ylmethyl)anilino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-(1,2,4-triazol-1-ylmethyl)anilino]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(Nc2ccc(Cn3cncn3)cc2)n1.
What is the InChIKey of 2-[4-(1,2,4-triazol-1-ylmethyl)anilino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is OZSLFMOWJYFHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2S/c19-12(20)11-6-21-13(17-11)16-10-3-1-9(2-4-10)5-18-8-14-7-15-18/h1-4,6-8H,5H2,(H,16,17)(H,19,20).
What are the key properties of 2-[4-(1,2,4-triazol-1-ylmethyl)anilino]-1,3-thiazole-4-carboxylic acid?
2-[4-(1,2,4-triazol-1-ylmethyl)anilino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 301.33 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2,4-triazol-1-ylmethyl)anilino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 45494701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).