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

C25H32N8O2 — CID 19976341

IUPAC4-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
SMILESCCCCCc1nc(C(CC)(OC)OC)nn1Cc1ccc(-c2ccncc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H32N8O2/c1-5-7-8-9-22-27-24(25(6-2,34-3)35-4)30-33(22)17-18-10-12-19(13-11-18)20-14-15-26-16-21(20)23-28-31-32-29-23/h10-16H,5-9,17H2,1-4H3,(H,28,29,31,32)
InChIKeyGXQHBQZBHSRVFQ-UHFFFAOYSA-N
MW476.59 g/mol
LogP4.16
Rot. Bonds12

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

4-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine (PubChem CID 19976341) has the molecular formula C25H32N8O2 and a molecular weight of 476.59 g/mol. Its IUPAC name is 4-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine.

Molecular Properties

Compound Name4-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
PubChem CID19976341
Molecular FormulaC25H32N8O2
Molecular Weight476.59 g/mol
Exact Mass476.26
IUPAC Name4-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
SMILESCCCCCc1nc(C(CC)(OC)OC)nn1Cc1ccc(-c2ccncc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H32N8O2/c1-5-7-8-9-22-27-24(25(6-2,34-3)35-4)30-33(22)17-18-10-12-19(13-11-18)20-14-15-26-16-21(20)23-28-31-32-29-23/h10-16H,5-9,17H2,1-4H3,(H,28,29,31,32)
InChIKeyGXQHBQZBHSRVFQ-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976162
5-[2-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19903452
3-[4-[[5-butyl-3-(1,1-dimethoxypropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 19976361
4-[4-[(3-butan-2-yl-5-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976221
1-[5-pentyl-1-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19976250
4-[4-[[5-butyl-3-(1,1-dimethoxypropyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-3-carboxylic acid
CID 139879269
4-[4-[(3-butan-2-yl-5-butyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976342
3-[4-[[5-pentyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-4-(2H-tetrazol-5-yl)pyridine
CID 19976816
4-[4-[[3-(2-methylpropyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976414
5-[2-[4-[[3-(1,1-difluoropentyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19904074
2-[4-[[3-(1,1-dimethoxypentyl)-5-propyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976417

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine?
The IUPAC name of 4-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine (CID 19976341) is 4-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine.
What is the SMILES notation for 4-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine?
The canonical SMILES for 4-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine is CCCCCc1nc(C(CC)(OC)OC)nn1Cc1ccc(-c2ccncc2-c2nn[nH]n2)cc1.
What is the InChIKey of 4-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine?
The InChIKey is GXQHBQZBHSRVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O2/c1-5-7-8-9-22-27-24(25(6-2,34-3)35-4)30-33(22)17-18-10-12-19(13-11-18)20-14-15-26-16-21(20)23-28-31-32-29-23/h10-16H,5-9,17H2,1-4H3,(H,28,29,31,32).
What are the key properties of 4-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine?
4-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-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 4-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine is sourced from PubChem (CID 19976341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).