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

C12H13N5O — CID 66268640

IUPAC4-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cn(CCO)nn2)cc1
InChIInChI=1S/C12H13N5O/c13-7-10-1-3-11(4-2-10)14-8-12-9-17(5-6-18)16-15-12/h1-4,9,14,18H,5-6,8H2
InChIKeyHQMFAZJRLZOMEI-UHFFFAOYSA-N
MW243.27 g/mol
LogP0.75
Rot. Bonds5

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

4-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]benzonitrile (PubChem CID 66268640) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is 4-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name4-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]benzonitrile
PubChem CID66268640
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC Name4-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2cn(CCO)nn2)cc1
InChIInChI=1S/C12H13N5O/c13-7-10-1-3-11(4-2-10)14-8-12-9-17(5-6-18)16-15-12/h1-4,9,14,18H,5-6,8H2
InChIKeyHQMFAZJRLZOMEI-UHFFFAOYSA-N
XLogP0.75
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]benzonitrile?
The IUPAC name of 4-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]benzonitrile (CID 66268640) is 4-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]benzonitrile.
What is the SMILES notation for 4-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]benzonitrile?
The canonical SMILES for 4-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]benzonitrile is N#Cc1ccc(NCc2cn(CCO)nn2)cc1.
What is the InChIKey of 4-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]benzonitrile?
The InChIKey is HQMFAZJRLZOMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O/c13-7-10-1-3-11(4-2-10)14-8-12-9-17(5-6-18)16-15-12/h1-4,9,14,18H,5-6,8H2.
What are the key properties of 4-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]benzonitrile?
4-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]benzonitrile has a molecular weight of 243.27 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]benzonitrile is sourced from PubChem (CID 66268640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).