N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide

C27H26ClN6O2S+ — CID 3647929

About N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide

N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide (PubChem CID 3647929) has the molecular formula C27H26ClN6O2S+ and a molecular weight of 534.07 g/mol. Its IUPAC name is N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide
• PubChem CID: 3647929
• Molecular Formula: C27H26ClN6O2S+
• Molecular Weight: 534.07 g/mol
• Exact Mass: 533.15
• IUPAC Name: N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide
• SMILES: O=C(CSc1nc[nH][n+]1-c1ccccc1)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
• InChI: InChI=1S/C27H25ClN6O2S/c28-21-8-6-20(7-9-21)26(36)33-16-14-32(15-17-33)23-12-10-22(11-13-23)31-25(35)18-37-27-29-19-30-34(27)24-4-2-1-3-5-24/h1-13,19H,14-18H2,(H,31,35)/p+1
• InChIKey: IKIACBCIFINNDL-UHFFFAOYSA-O
• XLogP: 4.03
• TPSA: 85.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.07
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide?

The IUPAC name of N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide (CID 3647929) is N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide is O=C(CSc1nc[nH][n+]1-c1ccccc1)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1.

What is the InChIKey of N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide?

The InChIKey is IKIACBCIFINNDL-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H25ClN6O2S/c28-21-8-6-20(7-9-21)26(36)33-16-14-32(15-17-33)23-12-10-22(11-13-23)31-25(35)18-37-27-29-19-30-34(27)24-4-2-1-3-5-24/h1-13,19H,14-18H2,(H,31,35)/p+1.

What are the key properties of N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide?

N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide has a molecular weight of 534.07 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3647929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).