N-(1H-indol-2-ylmethyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

C20H19N5OS — CID 51128992

About N-(1H-indol-2-ylmethyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

N-(1H-indol-2-ylmethyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 51128992) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is N-(1H-indol-2-ylmethyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(1H-indol-2-ylmethyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• PubChem CID: 51128992
• Molecular Formula: C20H19N5OS
• Molecular Weight: 377.47 g/mol
• Exact Mass: 377.13
• IUPAC Name: N-(1H-indol-2-ylmethyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• SMILES: Cc1ccc(-c2n[nH]c(=S)n2CC(=O)NCc2cc3ccccc3[nH]2)cc1
• InChI: InChI=1S/C20H19N5OS/c1-13-6-8-14(9-7-13)19-23-24-20(27)25(19)12-18(26)21-11-16-10-15-4-2-3-5-17(15)22-16/h2-10,22H,11-12H2,1H3,(H,21,26)(H,24,27)
• InChIKey: AYHGKMWPBBCZIP-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 78.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.47
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-2-ylmethyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The IUPAC name of N-(1H-indol-2-ylmethyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 51128992) is N-(1H-indol-2-ylmethyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

What is the SMILES notation for N-(1H-indol-2-ylmethyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The canonical SMILES for N-(1H-indol-2-ylmethyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)NCc2cc3ccccc3[nH]2)cc1.

What is the InChIKey of N-(1H-indol-2-ylmethyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The InChIKey is AYHGKMWPBBCZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-13-6-8-14(9-7-13)19-23-24-20(27)25(19)12-18(26)21-11-16-10-15-4-2-3-5-17(15)22-16/h2-10,22H,11-12H2,1H3,(H,21,26)(H,24,27).

What are the key properties of N-(1H-indol-2-ylmethyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

N-(1H-indol-2-ylmethyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 377.47 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-indol-2-ylmethyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 51128992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).