N-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

C20H20Cl2N4O2S — CID 46598291

About N-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

N-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 46598291) has the molecular formula C20H20Cl2N4O2S and a molecular weight of 451.38 g/mol. Its IUPAC name is N-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• PubChem CID: 46598291
• Molecular Formula: C20H20Cl2N4O2S
• Molecular Weight: 451.38 g/mol
• Exact Mass: 450.07
• IUPAC Name: N-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• SMILES: CC(C)COc1ccc(NC(=O)Cn2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc1Cl
• InChI: InChI=1S/C20H20Cl2N4O2S/c1-12(2)11-28-17-8-7-15(9-16(17)22)23-18(27)10-26-19(24-25-20(26)29)13-3-5-14(21)6-4-13/h3-9,12H,10-11H2,1-2H3,(H,23,27)(H,25,29)
• InChIKey: PMIAQDKQUJNUGP-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 71.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.38
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The IUPAC name of N-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 46598291) is N-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

What is the SMILES notation for N-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The canonical SMILES for N-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is CC(C)COc1ccc(NC(=O)Cn2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc1Cl.

What is the InChIKey of N-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The InChIKey is PMIAQDKQUJNUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O2S/c1-12(2)11-28-17-8-7-15(9-16(17)22)23-18(27)10-26-19(24-25-20(26)29)13-3-5-14(21)6-4-13/h3-9,12H,10-11H2,1-2H3,(H,23,27)(H,25,29).

What are the key properties of N-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

N-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 451.38 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-(2-methylpropoxy)phenyl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 46598291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).