3-[4-[[2-butyl-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine

C26H32N8 — CID 15292566

About 3-[4-[[2-butyl-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine

3-[4-[[2-butyl-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine (PubChem CID 15292566) has the molecular formula C26H32N8 and a molecular weight of 456.60 g/mol. Its IUPAC name is 3-[4-[[2-butyl-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine.

Molecular Properties

• Compound Name: 3-[4-[[2-butyl-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
• PubChem CID: 15292566
• Molecular Formula: C26H32N8
• Molecular Weight: 456.60 g/mol
• Exact Mass: 456.27
• IUPAC Name: 3-[4-[[2-butyl-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
• SMILES: CCCCn1nc(CC2CCCCC2)nc1Cc1ccc(-c2cccnc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C26H32N8/c1-2-3-16-34-24(28-23(31-34)17-19-8-5-4-6-9-19)18-20-11-13-21(14-12-20)22-10-7-15-27-25(22)26-29-32-33-30-26/h7,10-15,19H,2-6,8-9,16-18H2,1H3,(H,29,30,32,33)
• InChIKey: ZHRTXJRTYMQWQQ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.60
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[4-[[2-butyl-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine (CID 15292566) is 3-[4-[[2-butyl-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine.

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

The canonical SMILES for 3-[4-[[2-butyl-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine is CCCCn1nc(CC2CCCCC2)nc1Cc1ccc(-c2cccnc2-c2nn[nH]n2)cc1.

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

The InChIKey is ZHRTXJRTYMQWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8/c1-2-3-16-34-24(28-23(31-34)17-19-8-5-4-6-9-19)18-20-11-13-21(14-12-20)22-10-7-15-27-25(22)26-29-32-33-30-26/h7,10-15,19H,2-6,8-9,16-18H2,1H3,(H,29,30,32,33).

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

3-[4-[[2-butyl-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine has a molecular weight of 456.60 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-butyl-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine is sourced from PubChem (CID 15292566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).