N-(3-chlorophenyl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H21ClN4OS2 — CID 19642670

About N-(3-chlorophenyl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-chlorophenyl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19642670) has the molecular formula C24H21ClN4OS2 and a molecular weight of 481.05 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19642670
• Molecular Formula: C24H21ClN4OS2
• Molecular Weight: 481.05 g/mol
• Exact Mass: 480.08
• IUPAC Name: N-(3-chlorophenyl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1csc(C)c1-c1ccccc1
• InChI: InChI=1S/C24H21ClN4OS2/c1-3-12-29-23(20-14-31-16(2)22(20)17-8-5-4-6-9-17)27-28-24(29)32-15-21(30)26-19-11-7-10-18(25)13-19/h3-11,13-14H,1,12,15H2,2H3,(H,26,30)
• InChIKey: IHDOPOOLTRWZLZ-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.05
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-chlorophenyl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19642670) is N-(3-chlorophenyl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3-chlorophenyl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3-chlorophenyl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1csc(C)c1-c1ccccc1.

What is the InChIKey of N-(3-chlorophenyl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is IHDOPOOLTRWZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4OS2/c1-3-12-29-23(20-14-31-16(2)22(20)17-8-5-4-6-9-17)27-28-24(29)32-15-21(30)26-19-11-7-10-18(25)13-19/h3-11,13-14H,1,12,15H2,2H3,(H,26,30).

What are the key properties of N-(3-chlorophenyl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(3-chlorophenyl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 481.05 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19642670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).