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

C25H32N8O2 — CID 19976417

IUPAC2-[4-[[3-(1,1-dimethoxypentyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
SMILESCCCCC(OC)(OC)c1nc(CCC)n(Cc2ccc(-c3ncccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C25H32N8O2/c1-5-7-15-25(34-3,35-4)24-27-21(9-6-2)33(30-24)17-18-11-13-19(14-12-18)22-20(10-8-16-26-22)23-28-31-32-29-23/h8,10-14,16H,5-7,9,15,17H2,1-4H3,(H,28,29,31,32)
InChIKeyFMQZQUZXJBZLBW-UHFFFAOYSA-N
MW476.59 g/mol
LogP4.16
Rot. Bonds12

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

2-[4-[[3-(1,1-dimethoxypentyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine (PubChem CID 19976417) has the molecular formula C25H32N8O2 and a molecular weight of 476.59 g/mol. Its IUPAC name is 2-[4-[[3-(1,1-dimethoxypentyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine.

Molecular Properties

Compound Name2-[4-[[3-(1,1-dimethoxypentyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
PubChem CID19976417
Molecular FormulaC25H32N8O2
Molecular Weight476.59 g/mol
Exact Mass476.26
IUPAC Name2-[4-[[3-(1,1-dimethoxypentyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
SMILESCCCCC(OC)(OC)c1nc(CCC)n(Cc2ccc(-c3ncccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C25H32N8O2/c1-5-7-15-25(34-3,35-4)24-27-21(9-6-2)33(30-24)17-18-11-13-19(14-12-18)22-20(10-8-16-26-22)23-28-31-32-29-23/h8,10-14,16H,5-7,9,15,17H2,1-4H3,(H,28,29,31,32)
InChIKeyFMQZQUZXJBZLBW-UHFFFAOYSA-N
XLogP4.16
TPSA116.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976155
2-[[3-(1,1-dimethoxypentyl)-5-propyl-1,2,4-triazol-1-yl]methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine
CID 19976567
2-[4-[[3-(3-methylbutyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976498
2-[4-[(5-pentyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976795
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-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19903452
3-[4-[(3-pentyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 19976511
4-[4-[[3-(1,1-dimethoxypropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976162
5-[2-[4-[[5-(1,1-dimethoxypentyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750681
4-[4-[[5-butyl-3-(1,1-dimethoxypropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976628
4-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976341

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(1,1-dimethoxypentyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine?
The IUPAC name of 2-[4-[[3-(1,1-dimethoxypentyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine (CID 19976417) is 2-[4-[[3-(1,1-dimethoxypentyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine.
What is the SMILES notation for 2-[4-[[3-(1,1-dimethoxypentyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine?
The canonical SMILES for 2-[4-[[3-(1,1-dimethoxypentyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine is CCCCC(OC)(OC)c1nc(CCC)n(Cc2ccc(-c3ncccc3-c3nn[nH]n3)cc2)n1.
What is the InChIKey of 2-[4-[[3-(1,1-dimethoxypentyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine?
The InChIKey is FMQZQUZXJBZLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O2/c1-5-7-15-25(34-3,35-4)24-27-21(9-6-2)33(30-24)17-18-11-13-19(14-12-18)22-20(10-8-16-26-22)23-28-31-32-29-23/h8,10-14,16H,5-7,9,15,17H2,1-4H3,(H,28,29,31,32).
What are the key properties of 2-[4-[[3-(1,1-dimethoxypentyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine?
2-[4-[[3-(1,1-dimethoxypentyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine has a molecular weight of 476.59 g/mol, XLogP of 4.16, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(1,1-dimethoxypentyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine is sourced from PubChem (CID 19976417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).