3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-4aH-quinolin-2-one

C33H25ClN4OS — CID 78336726

About 3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-4aH-quinolin-2-one

3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-4aH-quinolin-2-one (PubChem CID 78336726) has the molecular formula C33H25ClN4OS and a molecular weight of 561.11 g/mol. Its IUPAC name is 3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-4aH-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-4aH-quinolin-2-one
• PubChem CID: 78336726
• Molecular Formula: C33H25ClN4OS
• Molecular Weight: 561.11 g/mol
• Exact Mass: 560.14
• IUPAC Name: 3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-4aH-quinolin-2-one
• SMILES: C=CCn1c(SC2=C(c3ccccc3)C3C=C(Cl)C=CC3=NC2=O)nnc1C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H25ClN4OS/c1-2-20-38-31(28(22-12-6-3-7-13-22)23-14-8-4-9-15-23)36-37-33(38)40-30-29(24-16-10-5-11-17-24)26-21-25(34)18-19-27(26)35-32(30)39/h2-19,21,26,28H,1,20H2
• InChIKey: PGOOSAQZJBTBQB-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 60.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.11
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-4aH-quinolin-2-one?

The IUPAC name of 3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-4aH-quinolin-2-one (CID 78336726) is 3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-4aH-quinolin-2-one.

What is the SMILES notation for 3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-4aH-quinolin-2-one?

The canonical SMILES for 3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-4aH-quinolin-2-one is C=CCn1c(SC2=C(c3ccccc3)C3C=C(Cl)C=CC3=NC2=O)nnc1C(c1ccccc1)c1ccccc1.

What is the InChIKey of 3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-4aH-quinolin-2-one?

The InChIKey is PGOOSAQZJBTBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClN4OS/c1-2-20-38-31(28(22-12-6-3-7-13-22)23-14-8-4-9-15-23)36-37-33(38)40-30-29(24-16-10-5-11-17-24)26-21-25(34)18-19-27(26)35-32(30)39/h2-19,21,26,28H,1,20H2.

What are the key properties of 3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-4aH-quinolin-2-one?

3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-4aH-quinolin-2-one has a molecular weight of 561.11 g/mol, XLogP of 7.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-4aH-quinolin-2-one is sourced from PubChem (CID 78336726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).