2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide

C22H27ClN4O2S — CID 55399040

About 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide

2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide (PubChem CID 55399040) has the molecular formula C22H27ClN4O2S and a molecular weight of 447.00 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide
• PubChem CID: 55399040
• Molecular Formula: C22H27ClN4O2S
• Molecular Weight: 447.00 g/mol
• Exact Mass: 446.15
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide
• SMILES: CCCCCC(C)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1
• InChI: InChI=1S/C22H27ClN4O2S/c1-3-4-5-7-16(2)24-20(28)15-30-22-26-25-21(17-9-11-18(23)12-10-17)27(22)14-19-8-6-13-29-19/h6,8-13,16H,3-5,7,14-15H2,1-2H3,(H,24,28)
• InChIKey: GUDKEWYRGCGJJJ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.00
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide (CID 55399040) is 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide.

What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide?

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide is CCCCCC(C)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1.

What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide?

The InChIKey is GUDKEWYRGCGJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2S/c1-3-4-5-7-16(2)24-20(28)15-30-22-26-25-21(17-9-11-18(23)12-10-17)27(22)14-19-8-6-13-29-19/h6,8-13,16H,3-5,7,14-15H2,1-2H3,(H,24,28).

What are the key properties of 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide?

2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide has a molecular weight of 447.00 g/mol, XLogP of 5.42, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide is sourced from PubChem (CID 55399040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).