(3R)-1-(4-chlorobenzoyl)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one

C24H23ClN4O2S — CID 41170621

About (3R)-1-(4-chlorobenzoyl)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one

(3R)-1-(4-chlorobenzoyl)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one (PubChem CID 41170621) has the molecular formula C24H23ClN4O2S and a molecular weight of 466.99 g/mol. Its IUPAC name is (3R)-1-(4-chlorobenzoyl)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one.

Molecular Properties

• Compound Name: (3R)-1-(4-chlorobenzoyl)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
• PubChem CID: 41170621
• Molecular Formula: C24H23ClN4O2S
• Molecular Weight: 466.99 g/mol
• Exact Mass: 466.12
• IUPAC Name: (3R)-1-(4-chlorobenzoyl)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
• SMILES: O=C(c1ccc(Cl)cc1)N1CCCC[C@@H](Sc2nnc(C3CC3)n2-c2ccccc2)C1=O
• InChI: InChI=1S/C24H23ClN4O2S/c25-18-13-11-17(12-14-18)22(30)28-15-5-4-8-20(23(28)31)32-24-27-26-21(16-9-10-16)29(24)19-6-2-1-3-7-19/h1-3,6-7,11-14,16,20H,4-5,8-10,15H2/t20-/m1/s1
• InChIKey: IQERHURRQFCBKT-HXUWFJFHSA-N
• XLogP: 5.11
• TPSA: 68.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.99
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-chlorobenzoyl)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?

The IUPAC name of (3R)-1-(4-chlorobenzoyl)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one (CID 41170621) is (3R)-1-(4-chlorobenzoyl)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one.

What is the SMILES notation for (3R)-1-(4-chlorobenzoyl)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?

The canonical SMILES for (3R)-1-(4-chlorobenzoyl)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one is O=C(c1ccc(Cl)cc1)N1CCCC[C@@H](Sc2nnc(C3CC3)n2-c2ccccc2)C1=O.

What is the InChIKey of (3R)-1-(4-chlorobenzoyl)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?

The InChIKey is IQERHURRQFCBKT-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H23ClN4O2S/c25-18-13-11-17(12-14-18)22(30)28-15-5-4-8-20(23(28)31)32-24-27-26-21(16-9-10-16)29(24)19-6-2-1-3-7-19/h1-3,6-7,11-14,16,20H,4-5,8-10,15H2/t20-/m1/s1.

What are the key properties of (3R)-1-(4-chlorobenzoyl)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?

(3R)-1-(4-chlorobenzoyl)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one has a molecular weight of 466.99 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(4-chlorobenzoyl)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one is sourced from PubChem (CID 41170621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).