3-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]propanenitrile

C12H12N4O — CID 150622052

IUPAC3-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]propanenitrile
SMILESN#CCCc1ccc(-n2cc(CO)nn2)cc1
InChIInChI=1S/C12H12N4O/c13-7-1-2-10-3-5-12(6-4-10)16-8-11(9-17)14-15-16/h3-6,8,17H,1-2,9H2
InChIKeyIWCPTJKSBCSTDV-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.22
Rot. Bonds4

About 3-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]propanenitrile

3-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]propanenitrile (PubChem CID 150622052) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]propanenitrile.

Molecular Properties

Compound Name3-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]propanenitrile
PubChem CID150622052
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name3-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]propanenitrile
SMILESN#CCCc1ccc(-n2cc(CO)nn2)cc1
InChIInChI=1S/C12H12N4O/c13-7-1-2-10-3-5-12(6-4-10)16-8-11(9-17)14-15-16/h3-6,8,17H,1-2,9H2
InChIKeyIWCPTJKSBCSTDV-UHFFFAOYSA-N
XLogP1.22
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 ≤ 51.22
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-phenyl-1H-1,2,3-triazol-4-yl)methanol
CID 708707
2-(1-phenyl-1H-1,2,3-triazol-4-yl)propan-2-ol
CID 71594942
[1-(3,4-dimethylphenyl)-1H-1,2,3-triazol-4-yl]methanol
CID 62399389
(1-(2-methylphenyl)-1H-1,2,3-triazol-4-yl)methanol
CID 53474093
1-(1-benzyl-1H-1,2,3-triazol-4-yl)ethan-1-ol
CID 71671583
1-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}ethan-1-ol
CID 75176207
{1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-4-yl}methanol
CID 56828295
{1-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-4-yl}methanol
CID 56828296
1-[2-[4-(4-Octyltriazol-1-yl)phenyl]ethyl]piperidin-4-ol
CID 72736217
1-((3-Fluorophenyl)methyl)-1H-1,2,3-triazole-4-methanol
CID 24213791
[1-[3,4-Bis(trifluoromethyl)phenyl]triazol-4-yl]methanol
CID 168289063

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]propanenitrile?
The IUPAC name of 3-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]propanenitrile (CID 150622052) is 3-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]propanenitrile.
What is the SMILES notation for 3-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]propanenitrile?
The canonical SMILES for 3-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]propanenitrile is N#CCCc1ccc(-n2cc(CO)nn2)cc1.
What is the InChIKey of 3-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]propanenitrile?
The InChIKey is IWCPTJKSBCSTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c13-7-1-2-10-3-5-12(6-4-10)16-8-11(9-17)14-15-16/h3-6,8,17H,1-2,9H2.
What are the key properties of 3-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]propanenitrile?
3-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]propanenitrile has a molecular weight of 228.25 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(hydroxymethyl)triazol-1-yl]phenyl]propanenitrile is sourced from PubChem (CID 150622052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).