1-[[5-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C26H21N5O3S — CID 126610574

About 1-[[5-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[5-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 126610574) has the molecular formula C26H21N5O3S and a molecular weight of 483.55 g/mol. Its IUPAC name is 1-[[5-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[[5-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
• PubChem CID: 126610574
• Molecular Formula: C26H21N5O3S
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.14
• IUPAC Name: 1-[[5-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
• SMILES: CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4c(c3)cc(-c3ccccc3)n4C)cc([N+](=O)[O-])c2)n1
• InChI: InChI=1S/C26H21N5O3S/c1-16(32)15-35-26-27-25(28-29-26)21-11-19(12-22(13-21)31(33)34)18-8-9-23-20(10-18)14-24(30(23)2)17-6-4-3-5-7-17/h3-14H,15H2,1-2H3,(H,27,28,29)
• InChIKey: XZXRKFLCQQZVDD-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 106.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
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 1-[[5-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

The IUPAC name of 1-[[5-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 126610574) is 1-[[5-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

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

The canonical SMILES for 1-[[5-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSc1n[nH]c(-c2cc(-c3ccc4c(c3)cc(-c3ccccc3)n4C)cc([N+](=O)[O-])c2)n1.

What is the InChIKey of 1-[[5-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

The InChIKey is XZXRKFLCQQZVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3S/c1-16(32)15-35-26-27-25(28-29-26)21-11-19(12-22(13-21)31(33)34)18-8-9-23-20(10-18)14-24(30(23)2)17-6-4-3-5-7-17/h3-14H,15H2,1-2H3,(H,27,28,29).

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

1-[[5-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 483.55 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3-(1-methyl-2-phenylindol-5-yl)-5-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 126610574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).