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

C25H31N7O — CID 70201968

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

2-hexyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 70201968) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-hexyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-hexyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
• PubChem CID: 70201968
• Molecular Formula: C25H31N7O
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.26
• IUPAC Name: 2-hexyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
• SMILES: CCCCCCn1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O
• InChI: InChI=1S/C25H31N7O/c1-3-5-6-9-17-32-25(33)31(23(28-32)10-4-2)18-19-13-15-20(16-14-19)21-11-7-8-12-22(21)24-26-29-30-27-24/h7-8,11-16H,3-6,9-10,17-18H2,1-2H3,(H,26,27,29,30)
• InChIKey: VMFIVLDCERZZLO-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	4.47
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-hexyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-hexyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (CID 70201968) is 2-hexyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

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

The canonical SMILES for 2-hexyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is CCCCCCn1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O.

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

The InChIKey is VMFIVLDCERZZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O/c1-3-5-6-9-17-32-25(33)31(23(28-32)10-4-2)18-19-13-15-20(16-14-19)21-11-7-8-12-22(21)24-26-29-30-27-24/h7-8,11-16H,3-6,9-10,17-18H2,1-2H3,(H,26,27,29,30).

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

2-hexyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 445.57 g/mol, XLogP of 4.47, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hexyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 70201968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).