2-(4-heptylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one

C30H37N7O2 — CID 70201902

About 2-(4-heptylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one

2-(4-heptylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 70201902) has the molecular formula C30H37N7O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 2-(4-heptylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-(4-heptylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
• PubChem CID: 70201902
• Molecular Formula: C30H37N7O2
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.30
• IUPAC Name: 2-(4-heptylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
• SMILES: CCCCCCCC1CCC(C(=O)n2ncn(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2=O)CC1
• InChI: InChI=1S/C30H37N7O2/c1-2-3-4-5-6-9-22-12-18-25(19-13-22)29(38)37-30(39)36(21-31-37)20-23-14-16-24(17-15-23)26-10-7-8-11-27(26)28-32-34-35-33-28/h7-8,10-11,14-17,21-22,25H,2-6,9,12-13,18-20H2,1H3,(H,32,33,34,35)
• InChIKey: NQQNAWFGQNKBEK-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 111.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-heptylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-(4-heptylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (CID 70201902) is 2-(4-heptylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 2-(4-heptylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-(4-heptylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is CCCCCCCC1CCC(C(=O)n2ncn(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2=O)CC1.

What is the InChIKey of 2-(4-heptylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?

The InChIKey is NQQNAWFGQNKBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O2/c1-2-3-4-5-6-9-22-12-18-25(19-13-22)29(38)37-30(39)36(21-31-37)20-23-14-16-24(17-15-23)26-10-7-8-11-27(26)28-32-34-35-33-28/h7-8,10-11,14-17,21-22,25H,2-6,9,12-13,18-20H2,1H3,(H,32,33,34,35).

What are the key properties of 2-(4-heptylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?

2-(4-heptylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 527.67 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-heptylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 70201902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).