5-[2-[4-[[2-but-3-enyl-5-(1,1-dimethoxypropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole;1-[1-but-3-enyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone

C53H54N14O3 — CID 88508209

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

5-[2-[4-[[2-but-3-enyl-5-(1,1-dimethoxypropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole;1-[1-but-3-enyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone (PubChem CID 88508209) has the molecular formula C53H54N14O3 and a molecular weight of 935.11 g/mol. Its IUPAC name is 5-[2-[4-[[2-but-3-enyl-5-(1,1-dimethoxypropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole;1-[1-but-3-enyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: 5-[2-[4-[[2-but-3-enyl-5-(1,1-dimethoxypropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole;1-[1-but-3-enyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone
• PubChem CID: 88508209
• Molecular Formula: C53H54N14O3
• Molecular Weight: 935.11 g/mol
• Exact Mass: 934.45
• IUPAC Name: 5-[2-[4-[[2-but-3-enyl-5-(1,1-dimethoxypropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole;1-[1-but-3-enyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone
• SMILES: C=CCCn1nc(C(=O)Cc2ccccc2)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.C=CCCn1nc(C(CC)(OC)OC)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C28H25N7O.C25H29N7O2/c1-2-3-17-35-26(29-28(32-35)25(36)18-20-9-5-4-6-10-20)19-21-13-15-22(16-14-21)23-11-7-8-12-24(23)27-30-33-34-31-27;1-5-7-16-32-22(26-24(29-32)25(6-2,33-3)34-4)17-18-12-14-19(15-13-18)20-10-8-9-11-21(20)23-27-30-31-28-23/h2,4-16H,1,3,17-19H2,(H,30,31,33,34);5,8-15H,1,6-7,16-17H2,2-4H3,(H,27,28,30,31)
• InChIKey: OHJBYSUGKGFUHP-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 205.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.11
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[2-[4-[[2-but-3-enyl-5-(1,1-dimethoxypropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole;1-[1-but-3-enyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone (CID 88508209) is 5-[2-[4-[[2-but-3-enyl-5-(1,1-dimethoxypropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole;1-[1-but-3-enyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone.

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

The canonical SMILES for 5-[2-[4-[[2-but-3-enyl-5-(1,1-dimethoxypropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole;1-[1-but-3-enyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone is C=CCCn1nc(C(=O)Cc2ccccc2)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.C=CCCn1nc(C(CC)(OC)OC)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is OHJBYSUGKGFUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O.C25H29N7O2/c1-2-3-17-35-26(29-28(32-35)25(36)18-20-9-5-4-6-10-20)19-21-13-15-22(16-14-21)23-11-7-8-12-24(23)27-30-33-34-31-27;1-5-7-16-32-22(26-24(29-32)25(6-2,33-3)34-4)17-18-12-14-19(15-13-18)20-10-8-9-11-21(20)23-27-30-31-28-23/h2,4-16H,1,3,17-19H2,(H,30,31,33,34);5,8-15H,1,6-7,16-17H2,2-4H3,(H,27,28,30,31).

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

5-[2-[4-[[2-but-3-enyl-5-(1,1-dimethoxypropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole;1-[1-but-3-enyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone has a molecular weight of 935.11 g/mol, XLogP of 8.87, 21 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[[2-but-3-enyl-5-(1,1-dimethoxypropyl)-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole;1-[1-but-3-enyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-2-phenylethanone is sourced from PubChem (CID 88508209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).