5-(4-butoxyphenyl)-3-[3-[5-(4-butoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole

C30H32N6O2 — CID 118529706

About 5-(4-butoxyphenyl)-3-[3-[5-(4-butoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole

5-(4-butoxyphenyl)-3-[3-[5-(4-butoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole (PubChem CID 118529706) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-3-[3-[5-(4-butoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole.

Molecular Properties

• Compound Name: 5-(4-butoxyphenyl)-3-[3-[5-(4-butoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole
• PubChem CID: 118529706
• Molecular Formula: C30H32N6O2
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.26
• IUPAC Name: 5-(4-butoxyphenyl)-3-[3-[5-(4-butoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole
• SMILES: CCCCOc1ccc(-c2nc(-c3cccc(-c4n[nH]c(-c5ccc(OCCCC)cc5)n4)c3)n[nH]2)cc1
• InChI: InChI=1S/C30H32N6O2/c1-3-5-18-37-25-14-10-21(11-15-25)27-31-29(35-33-27)23-8-7-9-24(20-23)30-32-28(34-36-30)22-12-16-26(17-13-22)38-19-6-4-2/h7-17,20H,3-6,18-19H2,1-2H3,(H,31,33,35)(H,32,34,36)
• InChIKey: HJPYQRMHXQWWGG-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 101.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyphenyl)-3-[3-[5-(4-butoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole?

The IUPAC name of 5-(4-butoxyphenyl)-3-[3-[5-(4-butoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole (CID 118529706) is 5-(4-butoxyphenyl)-3-[3-[5-(4-butoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole.

What is the SMILES notation for 5-(4-butoxyphenyl)-3-[3-[5-(4-butoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole?

The canonical SMILES for 5-(4-butoxyphenyl)-3-[3-[5-(4-butoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole is CCCCOc1ccc(-c2nc(-c3cccc(-c4n[nH]c(-c5ccc(OCCCC)cc5)n4)c3)n[nH]2)cc1.

What is the InChIKey of 5-(4-butoxyphenyl)-3-[3-[5-(4-butoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole?

The InChIKey is HJPYQRMHXQWWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2/c1-3-5-18-37-25-14-10-21(11-15-25)27-31-29(35-33-27)23-8-7-9-24(20-23)30-32-28(34-36-30)22-12-16-26(17-13-22)38-19-6-4-2/h7-17,20H,3-6,18-19H2,1-2H3,(H,31,33,35)(H,32,34,36).

What are the key properties of 5-(4-butoxyphenyl)-3-[3-[5-(4-butoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole?

5-(4-butoxyphenyl)-3-[3-[5-(4-butoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole has a molecular weight of 508.63 g/mol, XLogP of 6.95, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-butoxyphenyl)-3-[3-[5-(4-butoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 118529706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).