2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzonitrile

C12H12N4 — CID 55029434

IUPAC2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzonitrile
SMILESCc1nc(C)n(Cc2ccccc2C#N)n1
InChIInChI=1S/C12H12N4/c1-9-14-10(2)16(15-9)8-12-6-4-3-5-11(12)7-13/h3-6H,8H2,1-2H3
InChIKeyNTKSTCOTCIJDOC-UHFFFAOYSA-N
MW212.26 g/mol
LogP1.81
Rot. Bonds2

About 2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzonitrile

2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzonitrile (PubChem CID 55029434) has the molecular formula C12H12N4 and a molecular weight of 212.26 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzonitrile
PubChem CID55029434
Molecular FormulaC12H12N4
Molecular Weight212.26 g/mol
Exact Mass212.11
IUPAC Name2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzonitrile
SMILESCc1nc(C)n(Cc2ccccc2C#N)n1
InChIInChI=1S/C12H12N4/c1-9-14-10(2)16(15-9)8-12-6-4-3-5-11(12)7-13/h3-6H,8H2,1-2H3
InChIKeyNTKSTCOTCIJDOC-UHFFFAOYSA-N
XLogP1.81
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethoxy]benzonitrile
CID 61230235
2-[(4-methylimidazol-1-yl)methyl]benzonitrile
CID 68674077
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386
2-[(4-methyl-6-oxopyridazin-1-yl)methyl]benzonitrile
CID 106548669
2-[(3,5-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)methyl]benzonitrile
CID 82585683
[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]methanamine
CID 62895707
3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-methylpyridin-2-amine
CID 62465803
[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]quinolin-2-yl]hydrazine
CID 62244092
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]benzonitrile
CID 24696417
2-[(cyanomethylamino)methyl]benzonitrile
CID 46942219
2-[(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile
CID 1435106

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzonitrile?
The IUPAC name of 2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzonitrile (CID 55029434) is 2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzonitrile is Cc1nc(C)n(Cc2ccccc2C#N)n1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzonitrile?
The InChIKey is NTKSTCOTCIJDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4/c1-9-14-10(2)16(15-9)8-12-6-4-3-5-11(12)7-13/h3-6H,8H2,1-2H3.
What are the key properties of 2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzonitrile?
2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzonitrile has a molecular weight of 212.26 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 55029434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).