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

C20H21ClN4OS2 — CID 19719526

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

N-(2-chlorophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19719526) has the molecular formula C20H21ClN4OS2 and a molecular weight of 433.00 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19719526
• Molecular Formula: C20H21ClN4OS2
• Molecular Weight: 433.00 g/mol
• Exact Mass: 432.08
• IUPAC Name: N-(2-chlorophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1csc(CCC)c1
• InChI: InChI=1S/C20H21ClN4OS2/c1-3-7-15-11-14(12-27-15)19-23-24-20(25(19)10-4-2)28-13-18(26)22-17-9-6-5-8-16(17)21/h4-6,8-9,11-12H,2-3,7,10,13H2,1H3,(H,22,26)
• InChIKey: YNMHQAFRHACEPH-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.00
LogP ≤ 5	5.53
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-(2-chlorophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-chlorophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19719526) is N-(2-chlorophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2-chlorophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1csc(CCC)c1.

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

The InChIKey is YNMHQAFRHACEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS2/c1-3-7-15-11-14(12-27-15)19-23-24-20(25(19)10-4-2)28-13-18(26)22-17-9-6-5-8-16(17)21/h4-6,8-9,11-12H,2-3,7,10,13H2,1H3,(H,22,26).

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

N-(2-chlorophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 433.00 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19719526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).