2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

C19H16N6O3S — CID 4230531

About 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 4230531) has the molecular formula C19H16N6O3S and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• PubChem CID: 4230531
• Molecular Formula: C19H16N6O3S
• Molecular Weight: 408.44 g/mol
• Exact Mass: 408.10
• IUPAC Name: 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• SMILES: Cn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1c[nH]c2ccccc12
• InChI: InChI=1S/C19H16N6O3S/c1-24-18(15-10-20-16-5-3-2-4-14(15)16)22-23-19(24)29-11-17(26)21-12-6-8-13(9-7-12)25(27)28/h2-10,20H,11H2,1H3,(H,21,26)
• InChIKey: QDVFAGVUDFWYJC-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 118.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.44
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 4230531) is 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is Cn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1c[nH]c2ccccc12.

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

The InChIKey is QDVFAGVUDFWYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O3S/c1-24-18(15-10-20-16-5-3-2-4-14(15)16)22-23-19(24)29-11-17(26)21-12-6-8-13(9-7-12)25(27)28/h2-10,20H,11H2,1H3,(H,21,26).

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

2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 408.44 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 4230531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).