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

C26H30N4O2S — CID 31441427

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

N-[(2-butyl-1-benzofuran-3-yl)methyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 31441427) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-[(2-butyl-1-benzofuran-3-yl)methyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[(2-butyl-1-benzofuran-3-yl)methyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• PubChem CID: 31441427
• Molecular Formula: C26H30N4O2S
• Molecular Weight: 462.62 g/mol
• Exact Mass: 462.21
• IUPAC Name: N-[(2-butyl-1-benzofuran-3-yl)methyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• SMILES: CCCCc1oc2ccccc2c1CN(C)C(=O)CCn1c(-c2cccc(C)c2)n[nH]c1=S
• InChI: InChI=1S/C26H30N4O2S/c1-4-5-12-23-21(20-11-6-7-13-22(20)32-23)17-29(3)24(31)14-15-30-25(27-28-26(30)33)19-10-8-9-18(2)16-19/h6-11,13,16H,4-5,12,14-15,17H2,1-3H3,(H,28,33)
• InChIKey: MPRDCXXYQXONGT-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 67.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.62
LogP ≤ 5	6.05
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-[(2-butyl-1-benzofuran-3-yl)methyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The IUPAC name of N-[(2-butyl-1-benzofuran-3-yl)methyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 31441427) is N-[(2-butyl-1-benzofuran-3-yl)methyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

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

The canonical SMILES for N-[(2-butyl-1-benzofuran-3-yl)methyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is CCCCc1oc2ccccc2c1CN(C)C(=O)CCn1c(-c2cccc(C)c2)n[nH]c1=S.

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

The InChIKey is MPRDCXXYQXONGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-4-5-12-23-21(20-11-6-7-13-22(20)32-23)17-29(3)24(31)14-15-30-25(27-28-26(30)33)19-10-8-9-18(2)16-19/h6-11,13,16H,4-5,12,14-15,17H2,1-3H3,(H,28,33).

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

N-[(2-butyl-1-benzofuran-3-yl)methyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 462.62 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-butyl-1-benzofuran-3-yl)methyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 31441427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).