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

C21H20Cl2N4O2S — CID 19731766

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

2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide (PubChem CID 19731766) has the molecular formula C21H20Cl2N4O2S and a molecular weight of 463.39 g/mol. Its IUPAC name is 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
• PubChem CID: 19731766
• Molecular Formula: C21H20Cl2N4O2S
• Molecular Weight: 463.39 g/mol
• Exact Mass: 462.07
• IUPAC Name: 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
• SMILES: C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1cc(Cl)ccc1OC
• InChI: InChI=1S/C21H20Cl2N4O2S/c1-3-10-27-20(17-11-16(23)8-9-18(17)29-2)25-26-21(27)30-13-19(28)24-12-14-4-6-15(22)7-5-14/h3-9,11H,1,10,12-13H2,2H3,(H,24,28)
• InChIKey: LMYNDQPPGSRTGC-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.39
LogP ≤ 5	4.86
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 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide?

The IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide (CID 19731766) is 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide.

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

The canonical SMILES for 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide is C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1cc(Cl)ccc1OC.

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

The InChIKey is LMYNDQPPGSRTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O2S/c1-3-10-27-20(17-11-16(23)8-9-18(17)29-2)25-26-21(27)30-13-19(28)24-12-14-4-6-15(22)7-5-14/h3-9,11H,1,10,12-13H2,2H3,(H,24,28).

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

2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide has a molecular weight of 463.39 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 19731766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).