N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide

C24H29N5OS — CID 55415811

About N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide

N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide (PubChem CID 55415811) has the molecular formula C24H29N5OS and a molecular weight of 435.60 g/mol. Its IUPAC name is N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide
• PubChem CID: 55415811
• Molecular Formula: C24H29N5OS
• Molecular Weight: 435.60 g/mol
• Exact Mass: 435.21
• IUPAC Name: N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide
• SMILES: Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N(C)Cc2ccccc2N2CCCC2)cc1
• InChI: InChI=1S/C24H29N5OS/c1-18-9-11-19(12-10-18)23-25-26-24(31)29(23)16-13-22(30)27(2)17-20-7-3-4-8-21(20)28-14-5-6-15-28/h3-4,7-12H,5-6,13-17H2,1-2H3,(H,26,31)
• InChIKey: LSLCZZWOSGBRCA-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 57.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.60
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
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-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide?

The IUPAC name of N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide (CID 55415811) is N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide.

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

The canonical SMILES for N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide is Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N(C)Cc2ccccc2N2CCCC2)cc1.

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

The InChIKey is LSLCZZWOSGBRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5OS/c1-18-9-11-19(12-10-18)23-25-26-24(31)29(23)16-13-22(30)27(2)17-20-7-3-4-8-21(20)28-14-5-6-15-28/h3-4,7-12H,5-6,13-17H2,1-2H3,(H,26,31).

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

N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide has a molecular weight of 435.60 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide is sourced from PubChem (CID 55415811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).