2-[2-(2-hydroxy-2-methylpropyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]benzonitrile

C17H22N4O — CID 131938215

IUPAC2-[2-(2-hydroxy-2-methylpropyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]benzonitrile
SMILESCC(C)Cc1nc(-c2ccccc2C#N)n(CC(C)(C)O)n1
InChIInChI=1S/C17H22N4O/c1-12(2)9-15-19-16(21(20-15)11-17(3,4)22)14-8-6-5-7-13(14)10-18/h5-8,12,22H,9,11H2,1-4H3
InChIKeyCKWZWCHKEUNIOE-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.79
Rot. Bonds5

About 2-[2-(2-hydroxy-2-methylpropyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]benzonitrile

2-[2-(2-hydroxy-2-methylpropyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 131938215) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-[2-(2-hydroxy-2-methylpropyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-[2-(2-hydroxy-2-methylpropyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]benzonitrile
PubChem CID131938215
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name2-[2-(2-hydroxy-2-methylpropyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]benzonitrile
SMILESCC(C)Cc1nc(-c2ccccc2C#N)n(CC(C)(C)O)n1
InChIInChI=1S/C17H22N4O/c1-12(2)9-15-19-16(21(20-15)11-17(3,4)22)14-8-6-5-7-13(14)10-18/h5-8,12,22H,9,11H2,1-4H3
InChIKeyCKWZWCHKEUNIOE-UHFFFAOYSA-N
XLogP2.79
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-amino-2-methyl-1-(2-methylpropyl)imidazol-4-yl]benzonitrile
CID 107936596
2-[4-[[5-(2-hydroxyethoxy)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile
CID 10434245
2-(2-methylsulfanylphenyl)benzonitrile
CID 56776794
2-methyl-6-(2-methylpropyl)pyridine-3-carbonitrile
CID 176958466
2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile
CID 62923979
2-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]benzonitrile
CID 56741221
2-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 175885577
2-(3,7-dimethyl-4-oxo-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)benzonitrile
CID 68531128
2-[6-(2-hydroxypropan-2-yl)quinolin-2-yl]benzonitrile
CID 156683085
2-(2-methylnaphthalen-1-yl)benzonitrile
CID 15858394
2-[[3-benzyl-5-(2-methylpropyl)triazolo[4,5-d]pyrimidin-7-yl]amino]benzonitrile
CID 1433977
2-[5-(4-methoxy-2-pyridinyl)-3-(2-methylpropyl)-1,2,4-triazol-1-yl]ethanol
CID 131892710

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxy-2-methylpropyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 2-[2-(2-hydroxy-2-methylpropyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]benzonitrile (CID 131938215) is 2-[2-(2-hydroxy-2-methylpropyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 2-[2-(2-hydroxy-2-methylpropyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 2-[2-(2-hydroxy-2-methylpropyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]benzonitrile is CC(C)Cc1nc(-c2ccccc2C#N)n(CC(C)(C)O)n1.
What is the InChIKey of 2-[2-(2-hydroxy-2-methylpropyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is CKWZWCHKEUNIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-12(2)9-15-19-16(21(20-15)11-17(3,4)22)14-8-6-5-7-13(14)10-18/h5-8,12,22H,9,11H2,1-4H3.
What are the key properties of 2-[2-(2-hydroxy-2-methylpropyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]benzonitrile?
2-[2-(2-hydroxy-2-methylpropyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 298.39 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxy-2-methylpropyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 131938215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).