3-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile

C12H12N4O — CID 127049025

IUPAC3-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cc(CCO)nn2)c1
InChIInChI=1S/C12H12N4O/c13-7-10-2-1-3-11(6-10)8-16-9-12(4-5-17)14-15-16/h1-3,6,9,17H,4-5,8H2
InChIKeyKDDILYHLVHXVGO-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.73
Rot. Bonds4

About 3-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile

3-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile (PubChem CID 127049025) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile
PubChem CID127049025
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name3-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cc(CCO)nn2)c1
InChIInChI=1S/C12H12N4O/c13-7-10-2-1-3-11(6-10)8-16-9-12(4-5-17)14-15-16/h1-3,6,9,17H,4-5,8H2
InChIKeyKDDILYHLVHXVGO-UHFFFAOYSA-N
XLogP0.73
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-benzyl-1H-1,2,3-triazol-4-yl)methanol
CID 11651290
1-(1-benzyl-1H-1,2,3-triazol-4-yl)ethan-1-ol
CID 71671583
1-(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
CID 75176209
4-[(4-Propyltriazol-1-yl)methyl]benzonitrile
CID 54771787
4-[4-(Hydroxymethyl)triazol-1-yl]benzonitrile
CID 53474185
3-[4-(Hydroxymethyl)triazol-1-yl]benzonitrile
CID 53474186
1-benzyl-1H-1,2,3-triazole-4-carbonitrile
CID 684588
(1-(3-(Trifluoromethyl)benzyl)-1H-1,2,3-triazol-4-yl)methanol
CID 24213795
2-{1-[1-(2,3-dimethylbenzyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethanol
CID 46986437
[1-[(3,5-Dimethylphenyl)methyl]triazol-4-yl]methanol
CID 62400530
2-(1-benzyl-1H-1,2,3-triazol-4-yl)ethan-1-ol
CID 62400567
3-[4-(4-Methylphenyl)triazol-1-yl]propan-1-ol
CID 115030150

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile (CID 127049025) is 3-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile is N#Cc1cccc(Cn2cc(CCO)nn2)c1.
What is the InChIKey of 3-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile?
The InChIKey is KDDILYHLVHXVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c13-7-10-2-1-3-11(6-10)8-16-9-12(4-5-17)14-15-16/h1-3,6,9,17H,4-5,8H2.
What are the key properties of 3-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile?
3-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile has a molecular weight of 228.25 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 127049025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).