N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C24H30ClN5OS — CID 46522599

About N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 46522599) has the molecular formula C24H30ClN5OS and a molecular weight of 472.06 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• PubChem CID: 46522599
• Molecular Formula: C24H30ClN5OS
• Molecular Weight: 472.06 g/mol
• Exact Mass: 471.19
• IUPAC Name: N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• SMILES: CCN(CC)C(CNC(=O)CCn1c(-c2cccc(C)c2)n[nH]c1=S)c1ccccc1Cl
• InChI: InChI=1S/C24H30ClN5OS/c1-4-29(5-2)21(19-11-6-7-12-20(19)25)16-26-22(31)13-14-30-23(27-28-24(30)32)18-10-8-9-17(3)15-18/h6-12,15,21H,4-5,13-14,16H2,1-3H3,(H,26,31)(H,28,32)
• InChIKey: URWCQRSKPFGYLN-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 65.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.06
LogP ≤ 5	5.16
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-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The IUPAC name of N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 46522599) is N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

What is the SMILES notation for N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The canonical SMILES for N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is CCN(CC)C(CNC(=O)CCn1c(-c2cccc(C)c2)n[nH]c1=S)c1ccccc1Cl.

What is the InChIKey of N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The InChIKey is URWCQRSKPFGYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5OS/c1-4-29(5-2)21(19-11-6-7-12-20(19)25)16-26-22(31)13-14-30-23(27-28-24(30)32)18-10-8-9-17(3)15-18/h6-12,15,21H,4-5,13-14,16H2,1-3H3,(H,26,31)(H,28,32).

What are the key properties of N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 472.06 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 46522599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).