N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide

C27H24Cl2N4OS — CID 3328912

About N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide

N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide (PubChem CID 3328912) has the molecular formula C27H24Cl2N4OS and a molecular weight of 523.49 g/mol. Its IUPAC name is N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide
• PubChem CID: 3328912
• Molecular Formula: C27H24Cl2N4OS
• Molecular Weight: 523.49 g/mol
• Exact Mass: 522.10
• IUPAC Name: N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide
• SMILES: Cc1ccccc1CSc1nnc(C(C)NC(=O)C=Cc2ccccc2)n1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H24Cl2N4OS/c1-18-8-6-7-11-21(18)17-35-27-32-31-26(33(27)24-14-13-22(28)16-23(24)29)19(2)30-25(34)15-12-20-9-4-3-5-10-20/h3-16,19H,17H2,1-2H3,(H,30,34)
• InChIKey: CPQHJAOBNMIZPD-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.49
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide?

The IUPAC name of N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide (CID 3328912) is N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide.

What is the SMILES notation for N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide?

The canonical SMILES for N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide is Cc1ccccc1CSc1nnc(C(C)NC(=O)C=Cc2ccccc2)n1-c1ccc(Cl)cc1Cl.

What is the InChIKey of N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide?

The InChIKey is CPQHJAOBNMIZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4OS/c1-18-8-6-7-11-21(18)17-35-27-32-31-26(33(27)24-14-13-22(28)16-23(24)29)19(2)30-25(34)15-12-20-9-4-3-5-10-20/h3-16,19H,17H2,1-2H3,(H,30,34).

What are the key properties of N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide?

N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 523.49 g/mol, XLogP of 7.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 3328912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).