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

C28H31N5OS — CID 24661080

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

N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 24661080) has the molecular formula C28H31N5OS and a molecular weight of 485.66 g/mol. Its IUPAC name is N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• PubChem CID: 24661080
• Molecular Formula: C28H31N5OS
• Molecular Weight: 485.66 g/mol
• Exact Mass: 485.22
• IUPAC Name: N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• SMILES: Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCc2ccccc2-c2ccc(CN(C)C)cc2)cc1
• InChI: InChI=1S/C28H31N5OS/c1-20-8-12-23(13-9-20)27-30-31-28(35)33(27)17-16-26(34)29-18-24-6-4-5-7-25(24)22-14-10-21(11-15-22)19-32(2)3/h4-15H,16-19H2,1-3H3,(H,29,34)(H,31,35)
• InChIKey: LLYULLNUSGLZIU-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 65.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.66
LogP ≤ 5	5.35
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-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The IUPAC name of N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 24661080) is N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

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

The canonical SMILES for N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCc2ccccc2-c2ccc(CN(C)C)cc2)cc1.

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

The InChIKey is LLYULLNUSGLZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5OS/c1-20-8-12-23(13-9-20)27-30-31-28(35)33(27)17-16-26(34)29-18-24-6-4-5-7-25(24)22-14-10-21(11-15-22)19-32(2)3/h4-15H,16-19H2,1-3H3,(H,29,34)(H,31,35).

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

N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 485.66 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 24661080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).