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

C23H28N8 — CID 19976511

IUPAC3-[4-[(3-pentyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
SMILESCCCCCc1nc(CCC)n(Cc2ccc(-c3cccnc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C23H28N8/c1-3-5-6-10-20-25-21(8-4-2)31(28-20)16-17-11-13-18(14-12-17)19-9-7-15-24-22(19)23-26-29-30-27-23/h7,9,11-15H,3-6,8,10,16H2,1-2H3,(H,26,27,29,30)
InChIKeyMYKYMTQHRYHWSN-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.25
Rot. Bonds10

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

3-[4-[(3-pentyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine (PubChem CID 19976511) has the molecular formula C23H28N8 and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-[4-[(3-pentyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine.

Molecular Properties

Compound Name3-[4-[(3-pentyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
PubChem CID19976511
Molecular FormulaC23H28N8
Molecular Weight416.53 g/mol
Exact Mass416.24
IUPAC Name3-[4-[(3-pentyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
SMILESCCCCCc1nc(CCC)n(Cc2ccc(-c3cccnc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C23H28N8/c1-3-5-6-10-20-25-21(8-4-2)31(28-20)16-17-11-13-18(14-12-17)19-9-7-15-24-22(19)23-26-29-30-27-23/h7,9,11-15H,3-6,8,10,16H2,1-2H3,(H,26,27,29,30)
InChIKeyMYKYMTQHRYHWSN-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-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976155
3-[4-[(2-pentyl-5-propyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 18701385
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
3-[4-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 19976792
3-[4-[(2,5-dipropyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 18700558
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-ethyl-3-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903876
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-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]pentan-1-one
CID 19976617
3-[4-[[5-butyl-3-(1,1-dimethoxypropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 19976361
2-[4-[(5-pentyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976795

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-pentyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine?
The IUPAC name of 3-[4-[(3-pentyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine (CID 19976511) is 3-[4-[(3-pentyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine.
What is the SMILES notation for 3-[4-[(3-pentyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine?
The canonical SMILES for 3-[4-[(3-pentyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine is CCCCCc1nc(CCC)n(Cc2ccc(-c3cccnc3-c3nn[nH]n3)cc2)n1.
What is the InChIKey of 3-[4-[(3-pentyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine?
The InChIKey is MYKYMTQHRYHWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8/c1-3-5-6-10-20-25-21(8-4-2)31(28-20)16-17-11-13-18(14-12-17)19-9-7-15-24-22(19)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 3-[4-[(3-pentyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine?
3-[4-[(3-pentyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(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 3-[4-[(3-pentyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine is sourced from PubChem (CID 19976511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).