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

C26H33N7O2 — CID 19903452

IUPAC5-[2-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCCc1nc(C(CC)(OC)OC)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H33N7O2/c1-5-7-8-13-23-27-25(26(6-2,34-3)35-4)30-33(23)18-19-14-16-20(17-15-19)21-11-9-10-12-22(21)24-28-31-32-29-24/h9-12,14-17H,5-8,13,18H2,1-4H3,(H,28,29,31,32)
InChIKeyXAAAUIXNYUSTKO-UHFFFAOYSA-N
MW475.60 g/mol
LogP4.76
Rot. Bonds12

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

5-[2-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 19903452) has the molecular formula C26H33N7O2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 5-[2-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID19903452
Molecular FormulaC26H33N7O2
Molecular Weight475.60 g/mol
Exact Mass475.27
IUPAC Name5-[2-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCCCCCc1nc(C(CC)(OC)OC)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H33N7O2/c1-5-7-8-13-23-27-25(26(6-2,34-3)35-4)30-33(23)18-19-14-16-20(17-15-19)21-11-9-10-12-22(21)24-28-31-32-29-24/h9-12,14-17H,5-8,13,18H2,1-4H3,(H,28,29,31,32)
InChIKeyXAAAUIXNYUSTKO-UHFFFAOYSA-N
XLogP4.76
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976341
4-[4-[[5-butyl-3-(1,1-dimethoxypropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
CID 19976628
3-[4-[[5-butyl-3-(1,1-dimethoxypropyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)pyridine
CID 19976361
5-[2-[4-[[3-(1,1-difluoropentyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19904074
5-[2-[4-[(3,5-dipentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903608
5-[2-[4-[(5-pentyl-3-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903551
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-butyl-3-methoxy-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903963
5-[2-[4-[(3-tert-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903434
5-[2-[4-[[5-(1,1-dimethoxypentyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750681
5-[2-[4-[(5-ethyl-3-pentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903876
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 5-[2-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 19903452) is 5-[2-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole is CCCCCc1nc(C(CC)(OC)OC)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is XAAAUIXNYUSTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O2/c1-5-7-8-13-23-27-25(26(6-2,34-3)35-4)30-33(23)18-19-14-16-20(17-15-19)21-11-9-10-12-22(21)24-28-31-32-29-24/h9-12,14-17H,5-8,13,18H2,1-4H3,(H,28,29,31,32).
What are the key properties of 5-[2-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 475.60 g/mol, XLogP of 4.76, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[3-(1,1-dimethoxypropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 19903452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).