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

C27H25N7O — CID 70199739

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

2-benzyl-5-but-3-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 70199739) has the molecular formula C27H25N7O and a molecular weight of 463.55 g/mol. Its IUPAC name is 2-benzyl-5-but-3-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-benzyl-5-but-3-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
• PubChem CID: 70199739
• Molecular Formula: C27H25N7O
• Molecular Weight: 463.55 g/mol
• Exact Mass: 463.21
• IUPAC Name: 2-benzyl-5-but-3-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
• SMILES: C=CCCc1nn(Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C27H25N7O/c1-2-3-13-25-30-34(19-20-9-5-4-6-10-20)27(35)33(25)18-21-14-16-22(17-15-21)23-11-7-8-12-24(23)26-28-31-32-29-26/h2,4-12,14-17H,1,3,13,18-19H2,(H,28,29,31,32)
• InChIKey: HEGAFCGQNHSLJU-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.55
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-benzyl-5-but-3-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one (CID 70199739) is 2-benzyl-5-but-3-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one.

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

The canonical SMILES for 2-benzyl-5-but-3-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is C=CCCc1nn(Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is HEGAFCGQNHSLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O/c1-2-3-13-25-30-34(19-20-9-5-4-6-10-20)27(35)33(25)18-21-14-16-22(17-15-21)23-11-7-8-12-24(23)26-28-31-32-29-26/h2,4-12,14-17H,1,3,13,18-19H2,(H,28,29,31,32).

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

2-benzyl-5-but-3-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 463.55 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-5-but-3-enyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 70199739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).