2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid

C18H13N5O2S2 — CID 1198547

IUPAC2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)n1
InChIInChI=1S/C18H13N5O2S2/c24-17(25)14-10-26-15(20-14)11-27-18-22-21-16(12-6-8-19-9-7-12)23(18)13-4-2-1-3-5-13/h1-10H,11H2,(H,24,25)
InChIKeyFVGRXXCXHRVIKV-UHFFFAOYSA-N
MW395.47 g/mol
LogP3.78
Rot. Bonds6

About 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid

2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 1198547) has the molecular formula C18H13N5O2S2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID1198547
Molecular FormulaC18H13N5O2S2
Molecular Weight395.47 g/mol
Exact Mass395.05
IUPAC Name2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)n1
InChIInChI=1S/C18H13N5O2S2/c24-17(25)14-10-26-15(20-14)11-27-18-22-21-16(12-6-8-19-9-7-12)23(18)13-4-2-1-3-5-13/h1-10H,11H2,(H,24,25)
InChIKeyFVGRXXCXHRVIKV-UHFFFAOYSA-N
XLogP3.78
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid (CID 1198547) is 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)n1.
What is the InChIKey of 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FVGRXXCXHRVIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2S2/c24-17(25)14-10-26-15(20-14)11-27-18-22-21-16(12-6-8-19-9-7-12)23(18)13-4-2-1-3-5-13/h1-10H,11H2,(H,24,25).
What are the key properties of 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid?
2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 395.47 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 1198547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).