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

C23H28N8 — CID 19976155

IUPAC2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
SMILESCCCCCc1nc(CCC)nn1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H28N8/c1-3-5-6-10-21-25-20(8-4-2)28-31(21)16-17-11-13-18(14-12-17)22-19(9-7-15-24-22)23-26-29-30-27-23/h7,9,11-15H,3-6,8,10,16H2,1-2H3,(H,26,27,29,30)
InChIKeyYSPOSCOXKMDVRX-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.25
Rot. Bonds10

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

2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine (PubChem CID 19976155) has the molecular formula C23H28N8 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine.

Molecular Properties

Compound Name2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
PubChem CID19976155
Molecular FormulaC23H28N8
Molecular Weight416.53 g/mol
Exact Mass416.24
IUPAC Name2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
SMILESCCCCCc1nc(CCC)nn1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H28N8/c1-3-5-6-10-21-25-20(8-4-2)28-31(21)16-17-11-13-18(14-12-17)22-19(9-7-15-24-22)23-26-29-30-27-23/h7,9,11-15H,3-6,8,10,16H2,1-2H3,(H,26,27,29,30)
InChIKeyYSPOSCOXKMDVRX-UHFFFAOYSA-N
XLogP4.25
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.25
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

2-[4-[(5-pentyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976795
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-(3-methylbutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976498
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-(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-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976156
5-[2-[4-[(5-ethyl-3-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903876
4-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine
CID 10455383
3-[4-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 19976792
3-[4-[(2-pentyl-5-propyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 18701385

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine?
The IUPAC name of 2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine (CID 19976155) is 2-[4-[(5-pentyl-3-propyl-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-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine?
The canonical SMILES for 2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine is CCCCCc1nc(CCC)nn1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine?
The InChIKey is YSPOSCOXKMDVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8/c1-3-5-6-10-21-25-20(8-4-2)28-31(21)16-17-11-13-18(14-12-17)22-19(9-7-15-24-22)23-26-29-30-27-23/h7,9,11-15H,3-6,8,10,16H2,1-2H3,(H,26,27,29,30).
What are the key properties of 2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine?
2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine has a molecular weight of 416.53 g/mol, XLogP of 4.25, 10 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-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine is sourced from PubChem (CID 19976155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).