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

C26H26N8 — CID 19976795

IUPAC2-[4-[(5-pentyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
SMILESCCCCCc1nc(-c2ccccc2)nn1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H26N8/c1-2-3-5-12-23-28-25(21-9-6-4-7-10-21)31-34(23)18-19-13-15-20(16-14-19)24-22(11-8-17-27-24)26-29-32-33-30-26/h4,6-11,13-17H,2-3,5,12,18H2,1H3,(H,29,30,32,33)
InChIKeyCPZPBJIPIKPLFW-UHFFFAOYSA-N
MW450.55 g/mol
LogP4.97
Rot. Bonds9

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

2-[4-[(5-pentyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine (PubChem CID 19976795) has the molecular formula C26H26N8 and a molecular weight of 450.55 g/mol. Its IUPAC name is 2-[4-[(5-pentyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine.

Molecular Properties

Compound Name2-[4-[(5-pentyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
PubChem CID19976795
Molecular FormulaC26H26N8
Molecular Weight450.55 g/mol
Exact Mass450.23
IUPAC Name2-[4-[(5-pentyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
SMILESCCCCCc1nc(-c2ccccc2)nn1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H26N8/c1-2-3-5-12-23-28-25(21-9-6-4-7-10-21)31-34(23)18-19-13-15-20(16-14-19)24-22(11-8-17-27-24)26-29-32-33-30-26/h4,6-11,13-17H,2-3,5,12,18H2,1H3,(H,29,30,32,33)
InChIKeyCPZPBJIPIKPLFW-UHFFFAOYSA-N
XLogP4.97
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 19976792
2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976155
5-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976756
3-[4-[(3-pentyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 19976511
2-[4-[[3-(1,1-dimethoxypentyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976417
2-[4-[(3-butan-2-yl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976269
5-[2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903551
5-[2-[4-[(3,5-dipentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903608
2-[4-[[3-(3-methylbutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976498
3-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 19976418
1-benzyl-4-pentyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one
CID 18384217
2-[4-[(5-methyl-2-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 18700732

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-pentyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine?
The IUPAC name of 2-[4-[(5-pentyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine (CID 19976795) is 2-[4-[(5-pentyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine.
What is the SMILES notation for 2-[4-[(5-pentyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine?
The canonical SMILES for 2-[4-[(5-pentyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine is CCCCCc1nc(-c2ccccc2)nn1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-[4-[(5-pentyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine?
The InChIKey is CPZPBJIPIKPLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8/c1-2-3-5-12-23-28-25(21-9-6-4-7-10-21)31-34(23)18-19-13-15-20(16-14-19)24-22(11-8-17-27-24)26-29-32-33-30-26/h4,6-11,13-17H,2-3,5,12,18H2,1H3,(H,29,30,32,33).
What are the key properties of 2-[4-[(5-pentyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine?
2-[4-[(5-pentyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine has a molecular weight of 450.55 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-pentyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine is sourced from PubChem (CID 19976795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).