5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole;5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)propyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole

C59H80N14O4 — CID 88508158

About 5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole;5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)propyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole

5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole;5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)propyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 88508158) has the molecular formula C59H80N14O4 and a molecular weight of 1049.38 g/mol. Its IUPAC name is 5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole;5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)propyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

• Compound Name: 5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole;5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)propyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
• PubChem CID: 88508158
• Molecular Formula: C59H80N14O4
• Molecular Weight: 1049.38 g/mol
• Exact Mass: 1048.65
• IUPAC Name: 5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole;5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)propyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
• SMILES: CC(C)OC(C)(OC(C)C)c1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CC(C)(C)C)n1.CCC(OC(C)C)(OC(C)C)c1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CC(C)(C)C)n1
• InChI: InChI=1S/C30H41N7O2.C29H39N7O2/c1-9-30(38-20(2)3,39-21(4)5)28-31-26(37(34-28)19-29(6,7)8)18-22-14-16-23(17-15-22)24-12-10-11-13-25(24)27-32-35-36-33-27;1-19(2)37-29(8,38-20(3)4)27-30-25(36(33-27)18-28(5,6)7)17-21-13-15-22(16-14-21)23-11-9-10-12-24(23)26-31-34-35-32-26/h10-17,20-21H,9,18-19H2,1-8H3,(H,32,33,35,36);9-16,19-20H,17-18H2,1-8H3,(H,31,32,34,35)
• InChIKey: ORFRHEOEXIQHDP-UHFFFAOYSA-N
• XLogP: 11.96
• TPSA: 207.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.38
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole;5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)propyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole?

The IUPAC name of 5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole;5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)propyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 88508158) is 5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole;5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)propyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole.

What is the SMILES notation for 5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole;5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)propyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole?

The canonical SMILES for 5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole;5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)propyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole is CC(C)OC(C)(OC(C)C)c1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CC(C)(C)C)n1.CCC(OC(C)C)(OC(C)C)c1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CC(C)(C)C)n1.

What is the InChIKey of 5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole;5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)propyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole?

The InChIKey is ORFRHEOEXIQHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O2.C29H39N7O2/c1-9-30(38-20(2)3,39-21(4)5)28-31-26(37(34-28)19-29(6,7)8)18-22-14-16-23(17-15-22)24-12-10-11-13-25(24)27-32-35-36-33-27;1-19(2)37-29(8,38-20(3)4)27-30-25(36(33-27)18-28(5,6)7)17-21-13-15-22(16-14-21)23-11-9-10-12-24(23)26-31-34-35-32-26/h10-17,20-21H,9,18-19H2,1-8H3,(H,32,33,35,36);9-16,19-20H,17-18H2,1-8H3,(H,31,32,34,35).

What are the key properties of 5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole;5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)propyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole?

5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole;5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)propyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 1049.38 g/mol, XLogP of 11.96, 21 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole;5-[2-[4-[[2-(2,2-dimethylpropyl)-5-[1,1-di(propan-2-yloxy)propyl]-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 88508158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).