3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]propanenitrile

C8H13N5O — CID 66270547

IUPAC3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]propanenitrile
SMILESN#CCCNCc1cn(CCO)nn1
InChIInChI=1S/C8H13N5O/c9-2-1-3-10-6-8-7-13(4-5-14)12-11-8/h7,10,14H,1,3-6H2
InChIKeyOQJGKMIHWLQEOP-UHFFFAOYSA-N
MW195.23 g/mol
LogP-0.73
Rot. Bonds6

About 3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]propanenitrile

3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]propanenitrile (PubChem CID 66270547) has the molecular formula C8H13N5O and a molecular weight of 195.23 g/mol. Its IUPAC name is 3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]propanenitrile
PubChem CID66270547
Molecular FormulaC8H13N5O
Molecular Weight195.23 g/mol
Exact Mass195.11
IUPAC Name3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]propanenitrile
SMILESN#CCCNCc1cn(CCO)nn1
InChIInChI=1S/C8H13N5O/c9-2-1-3-10-6-8-7-13(4-5-14)12-11-8/h7,10,14H,1,3-6H2
InChIKeyOQJGKMIHWLQEOP-UHFFFAOYSA-N
XLogP-0.73
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.23
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]hexan-1-ol
CID 114008894
2-[4-[(4-aminobutylamino)methyl]triazol-1-yl]ethanol
CID 66269810
2-[4-[(2-methylsulfanylethylamino)methyl]triazol-1-yl]ethanol
CID 66270211
2-[4-[(prop-2-ynylamino)methyl]triazol-1-yl]ethanol
CID 66270343
4-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]butan-2-ol
CID 66269646
2-[4-[(2-propan-2-yloxyethylamino)methyl]triazol-1-yl]ethanol
CID 104759404
2-[4-[[3-(diethylamino)propylamino]methyl]triazol-1-yl]ethanol
CID 66268074
3-[4-[(2-aminoethylamino)methyl]triazol-1-yl]propan-1-ol
CID 66268362
2-[4-[(7-methyloctylamino)methyl]triazol-1-yl]ethanol
CID 66270359
3-[(1-tert-butyltriazol-4-yl)methylamino]propanenitrile
CID 103398646
4-[[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]methyl]oxan-4-ol
CID 81131023
2-[4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]triazol-1-yl]ethanol
CID 66269075

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]propanenitrile?
The IUPAC name of 3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]propanenitrile (CID 66270547) is 3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]propanenitrile.
What is the SMILES notation for 3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]propanenitrile?
The canonical SMILES for 3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]propanenitrile is N#CCCNCc1cn(CCO)nn1.
What is the InChIKey of 3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]propanenitrile?
The InChIKey is OQJGKMIHWLQEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O/c9-2-1-3-10-6-8-7-13(4-5-14)12-11-8/h7,10,14H,1,3-6H2.
What are the key properties of 3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]propanenitrile?
3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]propanenitrile has a molecular weight of 195.23 g/mol, XLogP of -0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]propanenitrile is sourced from PubChem (CID 66270547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).