N-(4-bromophenyl)-2-[[5-(1H-indol-3-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H20BrN5OS — CID 3486252

About N-(4-bromophenyl)-2-[[5-(1H-indol-3-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-bromophenyl)-2-[[5-(1H-indol-3-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3486252) has the molecular formula C22H20BrN5OS and a molecular weight of 482.41 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[5-(1H-indol-3-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[[5-(1H-indol-3-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 3486252
• Molecular Formula: C22H20BrN5OS
• Molecular Weight: 482.41 g/mol
• Exact Mass: 481.06
• IUPAC Name: N-(4-bromophenyl)-2-[[5-(1H-indol-3-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(Cc2c[nH]c3ccccc23)nnc1SCC(=O)Nc1ccc(Br)cc1
• InChI: InChI=1S/C22H20BrN5OS/c1-2-11-28-20(12-15-13-24-19-6-4-3-5-18(15)19)26-27-22(28)30-14-21(29)25-17-9-7-16(23)8-10-17/h2-10,13,24H,1,11-12,14H2,(H,25,29)
• InChIKey: JRNKYUNYFDRGKW-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.41
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(4-bromophenyl)-2-[[5-(1H-indol-3-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3486252) is N-(4-bromophenyl)-2-[[5-(1H-indol-3-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(4-bromophenyl)-2-[[5-(1H-indol-3-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(Cc2c[nH]c3ccccc23)nnc1SCC(=O)Nc1ccc(Br)cc1.

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

The InChIKey is JRNKYUNYFDRGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5OS/c1-2-11-28-20(12-15-13-24-19-6-4-3-5-18(15)19)26-27-22(28)30-14-21(29)25-17-9-7-16(23)8-10-17/h2-10,13,24H,1,11-12,14H2,(H,25,29).

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

N-(4-bromophenyl)-2-[[5-(1H-indol-3-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 482.41 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[[5-(1H-indol-3-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3486252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).