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

C26H33N7 — CID 19903961

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

5-[2-[[4-[[3-butyl-5-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole (PubChem CID 19903961) has the molecular formula C26H33N7 and a molecular weight of 443.60 g/mol. Its IUPAC name is 5-[2-[[4-[[3-butyl-5-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole.

Molecular Properties

• Compound Name: 5-[2-[[4-[[3-butyl-5-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
• PubChem CID: 19903961
• Molecular Formula: C26H33N7
• Molecular Weight: 443.60 g/mol
• Exact Mass: 443.28
• IUPAC Name: 5-[2-[[4-[[3-butyl-5-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
• SMILES: CCCCc1nc(CCC(C)C)n(Cc2ccc(Cc3ccccc3-c3nn[nH]n3)cc2)n1
• InChI: InChI=1S/C26H33N7/c1-4-5-10-24-27-25(16-11-19(2)3)33(30-24)18-21-14-12-20(13-15-21)17-22-8-6-7-9-23(22)26-28-31-32-29-26/h6-9,12-15,19H,4-5,10-11,16-18H2,1-3H3,(H,28,29,31,32)
• InChIKey: NFRBOZHZAXDZAB-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.60
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[2-[[4-[[3-butyl-5-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole (CID 19903961) is 5-[2-[[4-[[3-butyl-5-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole.

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

The canonical SMILES for 5-[2-[[4-[[3-butyl-5-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole is CCCCc1nc(CCC(C)C)n(Cc2ccc(Cc3ccccc3-c3nn[nH]n3)cc2)n1.

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

The InChIKey is NFRBOZHZAXDZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7/c1-4-5-10-24-27-25(16-11-19(2)3)33(30-24)18-21-14-12-20(13-15-21)17-22-8-6-7-9-23(22)26-28-31-32-29-26/h6-9,12-15,19H,4-5,10-11,16-18H2,1-3H3,(H,28,29,31,32).

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

5-[2-[[4-[[3-butyl-5-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole has a molecular weight of 443.60 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[4-[[3-butyl-5-(3-methylbutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 19903961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).