5-chloro-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole

C19H15ClN4O2S3 — CID 18708183

IUPAC5-chloro-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole
SMILESCc1ccc(S(=O)(=O)Cc2nnc(Sc3ncc(Cl)s3)n2-c2ccccc2)cc1
InChIInChI=1S/C19H15ClN4O2S3/c1-13-7-9-15(10-8-13)29(25,26)12-17-22-23-18(28-19-21-11-16(20)27-19)24(17)14-5-3-2-4-6-14/h2-11H,12H2,1H3
InChIKeyURSINQRTKCABHL-UHFFFAOYSA-N
MW463.01 g/mol
LogP4.81
Rot. Bonds6

About 5-chloro-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole

5-chloro-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole (PubChem CID 18708183) has the molecular formula C19H15ClN4O2S3 and a molecular weight of 463.01 g/mol. Its IUPAC name is 5-chloro-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name5-chloro-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole
PubChem CID18708183
Molecular FormulaC19H15ClN4O2S3
Molecular Weight463.01 g/mol
Exact Mass462.00
IUPAC Name5-chloro-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole
SMILESCc1ccc(S(=O)(=O)Cc2nnc(Sc3ncc(Cl)s3)n2-c2ccccc2)cc1
InChIInChI=1S/C19H15ClN4O2S3/c1-13-7-9-15(10-8-13)29(25,26)12-17-22-23-18(28-19-21-11-16(20)27-19)24(17)14-5-3-2-4-6-14/h2-11H,12H2,1H3
InChIKeyURSINQRTKCABHL-UHFFFAOYSA-N
XLogP4.81
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.01
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

Analyze 5-chloro-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole 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-chloro-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole?
The IUPAC name of 5-chloro-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole (CID 18708183) is 5-chloro-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole.
What is the SMILES notation for 5-chloro-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole?
The canonical SMILES for 5-chloro-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole is Cc1ccc(S(=O)(=O)Cc2nnc(Sc3ncc(Cl)s3)n2-c2ccccc2)cc1.
What is the InChIKey of 5-chloro-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole?
The InChIKey is URSINQRTKCABHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O2S3/c1-13-7-9-15(10-8-13)29(25,26)12-17-22-23-18(28-19-21-11-16(20)27-19)24(17)14-5-3-2-4-6-14/h2-11H,12H2,1H3.
What are the key properties of 5-chloro-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole?
5-chloro-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole has a molecular weight of 463.01 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,3-thiazole is sourced from PubChem (CID 18708183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).