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

C27H25N5O2S — CID 24599797

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

N-[2-(1H-indol-3-yl)-2-phenylethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 24599797) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)-2-phenylethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(1H-indol-3-yl)-2-phenylethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• PubChem CID: 24599797
• Molecular Formula: C27H25N5O2S
• Molecular Weight: 483.60 g/mol
• Exact Mass: 483.17
• IUPAC Name: N-[2-(1H-indol-3-yl)-2-phenylethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• SMILES: COc1ccc(-c2n[nH]c(=S)n2CC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1
• InChI: InChI=1S/C27H25N5O2S/c1-34-20-13-11-19(12-14-20)26-30-31-27(35)32(26)17-25(33)29-15-22(18-7-3-2-4-8-18)23-16-28-24-10-6-5-9-21(23)24/h2-14,16,22,28H,15,17H2,1H3,(H,29,33)(H,31,35)
• InChIKey: JVFNYTQZXLHSFX-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 87.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.60
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
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-(1H-indol-3-yl)-2-phenylethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The IUPAC name of N-[2-(1H-indol-3-yl)-2-phenylethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 24599797) is N-[2-(1H-indol-3-yl)-2-phenylethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

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

The canonical SMILES for N-[2-(1H-indol-3-yl)-2-phenylethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is COc1ccc(-c2n[nH]c(=S)n2CC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1.

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

The InChIKey is JVFNYTQZXLHSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S/c1-34-20-13-11-19(12-14-20)26-30-31-27(35)32(26)17-25(33)29-15-22(18-7-3-2-4-8-18)23-16-28-24-10-6-5-9-21(23)24/h2-14,16,22,28H,15,17H2,1H3,(H,29,33)(H,31,35).

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

N-[2-(1H-indol-3-yl)-2-phenylethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 483.60 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1H-indol-3-yl)-2-phenylethyl]-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 24599797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).