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

C21H23ClN4OS2 — CID 19719544

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

N-(3-chloro-2-methylphenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19719544) has the molecular formula C21H23ClN4OS2 and a molecular weight of 447.03 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19719544
• Molecular Formula: C21H23ClN4OS2
• Molecular Weight: 447.03 g/mol
• Exact Mass: 446.10
• IUPAC Name: N-(3-chloro-2-methylphenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1csc(CCC)c1
• InChI: InChI=1S/C21H23ClN4OS2/c1-4-7-16-11-15(12-28-16)20-24-25-21(26(20)10-5-2)29-13-19(27)23-18-9-6-8-17(22)14(18)3/h5-6,8-9,11-12H,2,4,7,10,13H2,1,3H3,(H,23,27)
• InChIKey: CXTRHOZVMUBUFF-UHFFFAOYSA-N
• XLogP: 5.84
• 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	5.84
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-chloro-2-methylphenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19719544) is N-(3-chloro-2-methylphenyl)-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-(3-chloro-2-methylphenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1csc(CCC)c1.

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

The InChIKey is CXTRHOZVMUBUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4OS2/c1-4-7-16-11-15(12-28-16)20-24-25-21(26(20)10-5-2)29-13-19(27)23-18-9-6-8-17(22)14(18)3/h5-6,8-9,11-12H,2,4,7,10,13H2,1,3H3,(H,23,27).

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

N-(3-chloro-2-methylphenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 447.03 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-methylphenyl)-2-[[4-prop-2-enyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19719544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).