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

C11H10N4 — CID 166100090

IUPAC2-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile
SMILESCn1cnc(Cc2ccccc2C#N)n1
InChIInChI=1S/C11H10N4/c1-15-8-13-11(14-15)6-9-4-2-3-5-10(9)7-12/h2-5,8H,6H2,1H3
InChIKeyRYUIFOFGMQCNAA-UHFFFAOYSA-N
MW198.23 g/mol
LogP1.28
Rot. Bonds2

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

2-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile (PubChem CID 166100090) has the molecular formula C11H10N4 and a molecular weight of 198.23 g/mol. Its IUPAC name is 2-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile
PubChem CID166100090
Molecular FormulaC11H10N4
Molecular Weight198.23 g/mol
Exact Mass198.09
IUPAC Name2-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile
SMILESCn1cnc(Cc2ccccc2C#N)n1
InChIInChI=1S/C11H10N4/c1-15-8-13-11(14-15)6-9-4-2-3-5-10(9)7-12/h2-5,8H,6H2,1H3
InChIKeyRYUIFOFGMQCNAA-UHFFFAOYSA-N
XLogP1.28
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
CID 103884452
2-[(2-cyanophenyl)methyl]benzonitrile
CID 19390291
2-[(1-methyltetrazol-5-yl)methyl]benzonitrile
CID 166100100
2-(2-cyanophenoxy)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 103883525
2-[(4-chloro-1-methyl-6-oxopyrimidin-5-yl)methyl]benzonitrile
CID 11550663
2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol
CID 103884596
[4-[(2-cyanophenyl)methyl]-1-methylpyrazol-3-yl]carbamic acid
CID 174215387
2-[(1-methylpyrazol-4-yl)oxymethyl]benzonitrile
CID 115753079
2-[(2-methyl-4-pyridinyl)methyl]benzonitrile
CID 166100145
2-[(4-methylimidazol-1-yl)methyl]benzonitrile
CID 68674077
2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzonitrile
CID 60696333
2-[(2-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688243

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile?
The IUPAC name of 2-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile (CID 166100090) is 2-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile is Cn1cnc(Cc2ccccc2C#N)n1.
What is the InChIKey of 2-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile?
The InChIKey is RYUIFOFGMQCNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4/c1-15-8-13-11(14-15)6-9-4-2-3-5-10(9)7-12/h2-5,8H,6H2,1H3.
What are the key properties of 2-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile?
2-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile has a molecular weight of 198.23 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile is sourced from PubChem (CID 166100090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).