2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]acetamide

C27H25N5OS — CID 6286899

About 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]acetamide

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]acetamide (PubChem CID 6286899) has the molecular formula C27H25N5OS and a molecular weight of 467.60 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]acetamide
• PubChem CID: 6286899
• Molecular Formula: C27H25N5OS
• Molecular Weight: 467.60 g/mol
• Exact Mass: 467.18
• IUPAC Name: 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]acetamide
• SMILES: O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N/N=C1/CCCCc2ccccc21
• InChI: InChI=1S/C27H25N5OS/c33-25(29-28-24-18-10-8-12-20-11-7-9-17-23(20)24)19-34-27-31-30-26(21-13-3-1-4-14-21)32(27)22-15-5-2-6-16-22/h1-7,9,11,13-17H,8,10,12,18-19H2,(H,29,33)/b28-24-
• InChIKey: OGOMOPBMDJCJDB-COOPMVRXSA-N
• XLogP: 5.27
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.60
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]acetamide?

The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]acetamide (CID 6286899) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]acetamide.

What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]acetamide?

The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]acetamide is O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N/N=C1/CCCCc2ccccc21.

What is the InChIKey of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]acetamide?

The InChIKey is OGOMOPBMDJCJDB-COOPMVRXSA-N. The full InChI is InChI=1S/C27H25N5OS/c33-25(29-28-24-18-10-8-12-20-11-7-9-17-23(20)24)19-34-27-31-30-26(21-13-3-1-4-14-21)32(27)22-15-5-2-6-16-22/h1-7,9,11,13-17H,8,10,12,18-19H2,(H,29,33)/b28-24-.

What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]acetamide?

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]acetamide has a molecular weight of 467.60 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]acetamide is sourced from PubChem (CID 6286899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).