5-[2-[4-[(2-tert-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole

C25H31N7 — CID 19750672

About 5-[2-[4-[(2-tert-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole

5-[2-[4-[(2-tert-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 19750672) has the molecular formula C25H31N7 and a molecular weight of 429.57 g/mol. Its IUPAC name is 5-[2-[4-[(2-tert-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

• Compound Name: 5-[2-[4-[(2-tert-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
• PubChem CID: 19750672
• Molecular Formula: C25H31N7
• Molecular Weight: 429.57 g/mol
• Exact Mass: 429.26
• IUPAC Name: 5-[2-[4-[(2-tert-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
• SMILES: CCCCCc1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C(C)(C)C)n1
• InChI: InChI=1S/C25H31N7/c1-5-6-7-12-22-26-23(32(29-22)25(2,3)4)17-18-13-15-19(16-14-18)20-10-8-9-11-21(20)24-27-30-31-28-24/h8-11,13-16H,5-7,12,17H2,1-4H3,(H,27,28,30,31)
• InChIKey: NURWYWSZAMBCTC-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.57
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
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-[2-[4-[(2-tert-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole?

The IUPAC name of 5-[2-[4-[(2-tert-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole (CID 19750672) is 5-[2-[4-[(2-tert-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole.

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

The canonical SMILES for 5-[2-[4-[(2-tert-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole is CCCCCc1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C(C)(C)C)n1.

What is the InChIKey of 5-[2-[4-[(2-tert-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole?

The InChIKey is NURWYWSZAMBCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7/c1-5-6-7-12-22-26-23(32(29-22)25(2,3)4)17-18-13-15-19(16-14-18)20-10-8-9-11-21(20)24-27-30-31-28-24/h8-11,13-16H,5-7,12,17H2,1-4H3,(H,27,28,30,31).

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

5-[2-[4-[(2-tert-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 429.57 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[(2-tert-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 19750672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).