2-[[5-chloro-2-(6-oxo-2-phenylsulfanylcyclohexene-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1,2,4-triazol-3-one

C24H22ClN3O3S — CID 23403338

IUPAC2-[[5-chloro-2-(6-oxo-2-phenylsulfanylcyclohexene-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(Cc2cc(Cl)ccc2C(=O)C2=C(Sc3ccccc3)CCCC2=O)c(=O)n1C
InChIInChI=1S/C24H22ClN3O3S/c1-15-26-28(24(31)27(15)2)14-16-13-17(25)11-12-19(16)23(30)22-20(29)9-6-10-21(22)32-18-7-4-3-5-8-18/h3-5,7-8,11-13H,6,9-10,14H2,1-2H3
InChIKeyKSRAGJHFPCBYEU-UHFFFAOYSA-N
MW467.98 g/mol
LogP4.57
Rot. Bonds6

About 2-[[5-chloro-2-(6-oxo-2-phenylsulfanylcyclohexene-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1,2,4-triazol-3-one

2-[[5-chloro-2-(6-oxo-2-phenylsulfanylcyclohexene-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1,2,4-triazol-3-one (PubChem CID 23403338) has the molecular formula C24H22ClN3O3S and a molecular weight of 467.98 g/mol. Its IUPAC name is 2-[[5-chloro-2-(6-oxo-2-phenylsulfanylcyclohexene-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[[5-chloro-2-(6-oxo-2-phenylsulfanylcyclohexene-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1,2,4-triazol-3-one
PubChem CID23403338
Molecular FormulaC24H22ClN3O3S
Molecular Weight467.98 g/mol
Exact Mass467.11
IUPAC Name2-[[5-chloro-2-(6-oxo-2-phenylsulfanylcyclohexene-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(Cc2cc(Cl)ccc2C(=O)C2=C(Sc3ccccc3)CCCC2=O)c(=O)n1C
InChIInChI=1S/C24H22ClN3O3S/c1-15-26-28(24(31)27(15)2)14-16-13-17(25)11-12-19(16)23(30)22-20(29)9-6-10-21(22)32-18-7-4-3-5-8-18/h3-5,7-8,11-13H,6,9-10,14H2,1-2H3
InChIKeyKSRAGJHFPCBYEU-UHFFFAOYSA-N
XLogP4.57
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[5-chloro-2-(6-oxo-2-phenylsulfanylcyclohexene-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1,2,4-triazol-3-one 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-[[5-chloro-2-(6-oxo-2-phenylsulfanylcyclohexene-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[[5-chloro-2-(6-oxo-2-phenylsulfanylcyclohexene-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1,2,4-triazol-3-one (CID 23403338) is 2-[[5-chloro-2-(6-oxo-2-phenylsulfanylcyclohexene-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[[5-chloro-2-(6-oxo-2-phenylsulfanylcyclohexene-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[[5-chloro-2-(6-oxo-2-phenylsulfanylcyclohexene-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1,2,4-triazol-3-one is Cc1nn(Cc2cc(Cl)ccc2C(=O)C2=C(Sc3ccccc3)CCCC2=O)c(=O)n1C.
What is the InChIKey of 2-[[5-chloro-2-(6-oxo-2-phenylsulfanylcyclohexene-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1,2,4-triazol-3-one?
The InChIKey is KSRAGJHFPCBYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3S/c1-15-26-28(24(31)27(15)2)14-16-13-17(25)11-12-19(16)23(30)22-20(29)9-6-10-21(22)32-18-7-4-3-5-8-18/h3-5,7-8,11-13H,6,9-10,14H2,1-2H3.
What are the key properties of 2-[[5-chloro-2-(6-oxo-2-phenylsulfanylcyclohexene-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1,2,4-triazol-3-one?
2-[[5-chloro-2-(6-oxo-2-phenylsulfanylcyclohexene-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1,2,4-triazol-3-one has a molecular weight of 467.98 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(6-oxo-2-phenylsulfanylcyclohexene-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 23403338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).