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

C21H23ClN4OS2 — CID 19720366

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

N-[(4-chlorophenyl)methyl]-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19720366) has the molecular formula C21H23ClN4OS2 and a molecular weight of 447.03 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19720366
• Molecular Formula: C21H23ClN4OS2
• Molecular Weight: 447.03 g/mol
• Exact Mass: 446.10
• IUPAC Name: N-[(4-chlorophenyl)methyl]-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1csc(C(C)C)c1
• InChI: InChI=1S/C21H23ClN4OS2/c1-4-9-26-20(16-10-18(14(2)3)28-12-16)24-25-21(26)29-13-19(27)23-11-15-5-7-17(22)8-6-15/h4-8,10,12,14H,1,9,11,13H2,2-3H3,(H,23,27)
• InChIKey: VOCKOAABPATUND-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.03
LogP ≤ 5	5.38
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-[(4-chlorophenyl)methyl]-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19720366) is N-[(4-chlorophenyl)methyl]-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1csc(C(C)C)c1.

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

The InChIKey is VOCKOAABPATUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4OS2/c1-4-9-26-20(16-10-18(14(2)3)28-12-16)24-25-21(26)29-13-19(27)23-11-15-5-7-17(22)8-6-15/h4-8,10,12,14H,1,9,11,13H2,2-3H3,(H,23,27).

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

N-[(4-chlorophenyl)methyl]-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 447.03 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-2-[[5-(5-propan-2-ylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19720366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).