5-[2-[4-[[5-but-3-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole

C28H27N7 — CID 19903472

About 5-[2-[4-[[5-but-3-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole

5-[2-[4-[[5-but-3-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 19903472) has the molecular formula C28H27N7 and a molecular weight of 461.57 g/mol. Its IUPAC name is 5-[2-[4-[[5-but-3-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

• Compound Name: 5-[2-[4-[[5-but-3-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
• PubChem CID: 19903472
• Molecular Formula: C28H27N7
• Molecular Weight: 461.57 g/mol
• Exact Mass: 461.23
• IUPAC Name: 5-[2-[4-[[5-but-3-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
• SMILES: C=CCCc1nc(CCc2ccccc2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C28H27N7/c1-2-3-13-27-29-26(19-16-21-9-5-4-6-10-21)32-35(27)20-22-14-17-23(18-15-22)24-11-7-8-12-25(24)28-30-33-34-31-28/h2,4-12,14-15,17-18H,1,3,13,16,19-20H2,(H,30,31,33,34)
• InChIKey: CEXIOOSPYXWSKT-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.57
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[2-[4-[[5-but-3-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 19903472) is 5-[2-[4-[[5-but-3-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole.

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

The canonical SMILES for 5-[2-[4-[[5-but-3-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole is C=CCCc1nc(CCc2ccccc2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is CEXIOOSPYXWSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7/c1-2-3-13-27-29-26(19-16-21-9-5-4-6-10-21)32-35(27)20-22-14-17-23(18-15-22)24-11-7-8-12-25(24)28-30-33-34-31-28/h2,4-12,14-15,17-18H,1,3,13,16,19-20H2,(H,30,31,33,34).

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

5-[2-[4-[[5-but-3-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 461.57 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[[5-but-3-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 19903472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).