1-benzyl-4-but-2-ynyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one

C28H24N6O — CID 19740299

About 1-benzyl-4-but-2-ynyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one

1-benzyl-4-but-2-ynyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (PubChem CID 19740299) has the molecular formula C28H24N6O and a molecular weight of 460.54 g/mol. Its IUPAC name is 1-benzyl-4-but-2-ynyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 1-benzyl-4-but-2-ynyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
• PubChem CID: 19740299
• Molecular Formula: C28H24N6O
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.20
• IUPAC Name: 1-benzyl-4-but-2-ynyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
• SMILES: CC#CCc1cn(Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C28H24N6O/c1-2-3-11-24-20-33(18-21-9-5-4-6-10-21)28(35)34(24)19-22-14-16-23(17-15-22)25-12-7-8-13-26(25)27-29-31-32-30-27/h4-10,12-17,20H,11,18-19H2,1H3,(H,29,30,31,32)
• InChIKey: GPQZEGALEJQSLH-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 81.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-4-but-2-ynyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (CID 19740299) is 1-benzyl-4-but-2-ynyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.

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

The canonical SMILES for 1-benzyl-4-but-2-ynyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is CC#CCc1cn(Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is GPQZEGALEJQSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O/c1-2-3-11-24-20-33(18-21-9-5-4-6-10-21)28(35)34(24)19-22-14-16-23(17-15-22)25-12-7-8-13-26(25)27-29-31-32-30-27/h4-10,12-17,20H,11,18-19H2,1H3,(H,29,30,31,32).

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

1-benzyl-4-but-2-ynyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one has a molecular weight of 460.54 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-but-2-ynyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is sourced from PubChem (CID 19740299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).