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

C26H24N8O3 — CID 14956747

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

5-butyl-2-(4-nitrophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 14956747) has the molecular formula C26H24N8O3 and a molecular weight of 496.53 g/mol. Its IUPAC name is 5-butyl-2-(4-nitrophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 5-butyl-2-(4-nitrophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
• PubChem CID: 14956747
• Molecular Formula: C26H24N8O3
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.20
• IUPAC Name: 5-butyl-2-(4-nitrophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
• SMILES: CCCCc1nn(-c2ccc([N+](=O)[O-])cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C26H24N8O3/c1-2-3-8-24-29-33(20-13-15-21(16-14-20)34(36)37)26(35)32(24)17-18-9-11-19(12-10-18)22-6-4-5-7-23(22)25-27-30-31-28-25/h4-7,9-16H,2-3,8,17H2,1H3,(H,27,28,30,31)
• InChIKey: RXYHGDMFKBIBOR-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 137.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 5-butyl-2-(4-nitrophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (CID 14956747) is 5-butyl-2-(4-nitrophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

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

The canonical SMILES for 5-butyl-2-(4-nitrophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is CCCCc1nn(-c2ccc([N+](=O)[O-])cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is RXYHGDMFKBIBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8O3/c1-2-3-8-24-29-33(20-13-15-21(16-14-20)34(36)37)26(35)32(24)17-18-9-11-19(12-10-18)22-6-4-5-7-23(22)25-27-30-31-28-25/h4-7,9-16H,2-3,8,17H2,1H3,(H,27,28,30,31).

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

5-butyl-2-(4-nitrophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 496.53 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-2-(4-nitrophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 14956747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).