5-(oxolan-2-yl)-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carbonitrile

C17H20N4O — CID 82204244

IUPAC5-(oxolan-2-yl)-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carbonitrile
SMILESCC(C)c1ccc(Cn2nnc(C#N)c2C2CCCO2)cc1
InChIInChI=1S/C17H20N4O/c1-12(2)14-7-5-13(6-8-14)11-21-17(15(10-18)19-20-21)16-4-3-9-22-16/h5-8,12,16H,3-4,9,11H2,1-2H3
InChIKeyQXNXPHVTFDFHFG-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.17
Rot. Bonds4

About 5-(oxolan-2-yl)-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carbonitrile

5-(oxolan-2-yl)-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carbonitrile (PubChem CID 82204244) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 5-(oxolan-2-yl)-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(oxolan-2-yl)-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carbonitrile
PubChem CID82204244
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name5-(oxolan-2-yl)-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carbonitrile
SMILESCC(C)c1ccc(Cn2nnc(C#N)c2C2CCCO2)cc1
InChIInChI=1S/C17H20N4O/c1-12(2)14-7-5-13(6-8-14)11-21-17(15(10-18)19-20-21)16-4-3-9-22-16/h5-8,12,16H,3-4,9,11H2,1-2H3
InChIKeyQXNXPHVTFDFHFG-UHFFFAOYSA-N
XLogP3.17
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbonitrile
CID 82203405
1-ethyl-5-(oxolan-2-yl)triazole-4-carbonitrile
CID 82207234
1-(3-methylbutyl)-5-(oxolan-2-yl)triazole-4-carbonitrile
CID 82208236
1-(4-chlorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile
CID 82200758
5-cyclopropyl-1-[(3,4-dichlorophenyl)methyl]triazole-4-carbonitrile
CID 82204197
[1-[(4-methylphenyl)methyl]-5-(oxolan-2-yl)triazol-4-yl]methanol
CID 82203204
5-cyclopropyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
CID 82203196
[1-[(4-fluorophenyl)methyl]-5-(oxolan-2-yl)triazol-4-yl]methanol
CID 82203508
1-benzyl-5-cyclohexyltriazole-4-carbonitrile
CID 82203030
4-[(4-cyano-5-cyclopropyltriazol-1-yl)methyl]benzoic acid
CID 82203757
1-[4-(dimethylamino)phenyl]-5-(oxolan-2-yl)triazole-4-carbonitrile
CID 82199653
[1-[(4-nitrophenyl)methyl]-5-(oxolan-2-yl)triazol-4-yl]methanol
CID 82204146

Frequently Asked Questions

What is the IUPAC name of 5-(oxolan-2-yl)-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carbonitrile?
The IUPAC name of 5-(oxolan-2-yl)-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carbonitrile (CID 82204244) is 5-(oxolan-2-yl)-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carbonitrile.
What is the SMILES notation for 5-(oxolan-2-yl)-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carbonitrile?
The canonical SMILES for 5-(oxolan-2-yl)-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carbonitrile is CC(C)c1ccc(Cn2nnc(C#N)c2C2CCCO2)cc1.
What is the InChIKey of 5-(oxolan-2-yl)-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carbonitrile?
The InChIKey is QXNXPHVTFDFHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-12(2)14-7-5-13(6-8-14)11-21-17(15(10-18)19-20-21)16-4-3-9-22-16/h5-8,12,16H,3-4,9,11H2,1-2H3.
What are the key properties of 5-(oxolan-2-yl)-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carbonitrile?
5-(oxolan-2-yl)-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carbonitrile has a molecular weight of 296.37 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxolan-2-yl)-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carbonitrile is sourced from PubChem (CID 82204244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).