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

C29H39N7O — CID 70199735

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

2-heptyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 70199735) has the molecular formula C29H39N7O and a molecular weight of 501.68 g/mol. Its IUPAC name is 2-heptyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-heptyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
• PubChem CID: 70199735
• Molecular Formula: C29H39N7O
• Molecular Weight: 501.68 g/mol
• Exact Mass: 501.32
• IUPAC Name: 2-heptyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
• SMILES: CCCCCCCn1nc(CCCCCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O
• InChI: InChI=1S/C29H39N7O/c1-3-5-7-9-13-21-36-29(37)35(27(32-36)16-10-8-6-4-2)22-23-17-19-24(20-18-23)25-14-11-12-15-26(25)28-30-33-34-31-28/h11-12,14-15,17-20H,3-10,13,16,21-22H2,1-2H3,(H,30,31,33,34)
• InChIKey: FEIFHRNVQIVFGL-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.68
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-heptyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (CID 70199735) is 2-heptyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

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

The canonical SMILES for 2-heptyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is CCCCCCCn1nc(CCCCCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O.

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

The InChIKey is FEIFHRNVQIVFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O/c1-3-5-7-9-13-21-36-29(37)35(27(32-36)16-10-8-6-4-2)22-23-17-19-24(20-18-23)25-14-11-12-15-26(25)28-30-33-34-31-28/h11-12,14-15,17-20H,3-10,13,16,21-22H2,1-2H3,(H,30,31,33,34).

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

2-heptyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 501.68 g/mol, XLogP of 6.03, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-heptyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 70199735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).