3-[[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]methyl]benzonitrile

C14H17N5O — CID 66268935

IUPAC3-[[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]methyl]benzonitrile
SMILESN#Cc1cccc(CNCc2cn(CCCO)nn2)c1
InChIInChI=1S/C14H17N5O/c15-8-12-3-1-4-13(7-12)9-16-10-14-11-19(18-17-14)5-2-6-20/h1,3-4,7,11,16,20H,2,5-6,9-10H2
InChIKeyOHUXUUJAFCDXIJ-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.82
Rot. Bonds7

About 3-[[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]methyl]benzonitrile

3-[[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]methyl]benzonitrile (PubChem CID 66268935) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-[[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]methyl]benzonitrile
PubChem CID66268935
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name3-[[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]methyl]benzonitrile
SMILESN#Cc1cccc(CNCc2cn(CCCO)nn2)c1
InChIInChI=1S/C14H17N5O/c15-8-12-3-1-4-13(7-12)9-16-10-14-11-19(18-17-14)5-2-6-20/h1,3-4,7,11,16,20H,2,5-6,9-10H2
InChIKeyOHUXUUJAFCDXIJ-UHFFFAOYSA-N
XLogP0.82
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[[(3-methylphenyl)methylamino]methyl]triazol-1-yl]propan-1-ol
CID 66269485
3-[4-[[[3-(methoxymethyl)phenyl]methylamino]methyl]triazol-1-yl]propan-1-ol
CID 66268557
3-[4-[[(4-methylphenyl)methylamino]methyl]triazol-1-yl]propan-1-ol
CID 66269103
3-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]triazol-1-yl]propan-1-ol
CID 66268156
2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-N-methylacetamide
CID 66269111
3-[4-[(cyclobutylmethylamino)methyl]triazol-1-yl]propan-1-ol
CID 66268921
3-[4-[(hexylamino)methyl]triazol-1-yl]propan-1-ol
CID 66270242
N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-cyanobenzamide
CID 170616018
3-[(imidazo[2,1-b][1,3]thiazol-6-ylmethylamino)methyl]benzonitrile
CID 115279005
3-[(pyrimidin-5-ylmethylamino)methyl]benzonitrile
CID 55110281
3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]propanenitrile
CID 66270547
3-[(2-aminoethylamino)methyl]benzonitrile
CID 60887559

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]methyl]benzonitrile (CID 66268935) is 3-[[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]methyl]benzonitrile is N#Cc1cccc(CNCc2cn(CCCO)nn2)c1.
What is the InChIKey of 3-[[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]methyl]benzonitrile?
The InChIKey is OHUXUUJAFCDXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O/c15-8-12-3-1-4-13(7-12)9-16-10-14-11-19(18-17-14)5-2-6-20/h1,3-4,7,11,16,20H,2,5-6,9-10H2.
What are the key properties of 3-[[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]methyl]benzonitrile?
3-[[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]methyl]benzonitrile has a molecular weight of 271.32 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]methyl]benzonitrile is sourced from PubChem (CID 66268935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).