4-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide

C23H25ClN4OS — CID 42810676

About 4-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide

4-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide (PubChem CID 42810676) has the molecular formula C23H25ClN4OS and a molecular weight of 441.00 g/mol. Its IUPAC name is 4-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
• PubChem CID: 42810676
• Molecular Formula: C23H25ClN4OS
• Molecular Weight: 441.00 g/mol
• Exact Mass: 440.14
• IUPAC Name: 4-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
• SMILES: C=CCn1c(SCc2ccc(C(=O)NCC(C)C)cc2)nnc1-c1ccccc1Cl
• InChI: InChI=1S/C23H25ClN4OS/c1-4-13-28-21(19-7-5-6-8-20(19)24)26-27-23(28)30-15-17-9-11-18(12-10-17)22(29)25-14-16(2)3/h4-12,16H,1,13-15H2,2-3H3,(H,25,29)
• InChIKey: GCHURUARGYVLBM-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.00
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide?

The IUPAC name of 4-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide (CID 42810676) is 4-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide.

What is the SMILES notation for 4-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide?

The canonical SMILES for 4-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide is C=CCn1c(SCc2ccc(C(=O)NCC(C)C)cc2)nnc1-c1ccccc1Cl.

What is the InChIKey of 4-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide?

The InChIKey is GCHURUARGYVLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4OS/c1-4-13-28-21(19-7-5-6-8-20(19)24)26-27-23(28)30-15-17-9-11-18(12-10-17)22(29)25-14-16(2)3/h4-12,16H,1,13-15H2,2-3H3,(H,25,29).

What are the key properties of 4-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide?

4-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide has a molecular weight of 441.00 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 42810676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).