1-methyl-5-(2-phenylethyl)triazole-4-carbonitrile

C12H12N4 — CID 82207738

IUPAC1-methyl-5-(2-phenylethyl)triazole-4-carbonitrile
SMILESCn1nnc(C#N)c1CCc1ccccc1
InChIInChI=1S/C12H12N4/c1-16-12(11(9-13)14-15-16)8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyHQOFXHOEBIHYLI-UHFFFAOYSA-N
MW212.26 g/mol
LogP1.47
Rot. Bonds3

About 1-methyl-5-(2-phenylethyl)triazole-4-carbonitrile

1-methyl-5-(2-phenylethyl)triazole-4-carbonitrile (PubChem CID 82207738) has the molecular formula C12H12N4 and a molecular weight of 212.26 g/mol. Its IUPAC name is 1-methyl-5-(2-phenylethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-(2-phenylethyl)triazole-4-carbonitrile
PubChem CID82207738
Molecular FormulaC12H12N4
Molecular Weight212.26 g/mol
Exact Mass212.11
IUPAC Name1-methyl-5-(2-phenylethyl)triazole-4-carbonitrile
SMILESCn1nnc(C#N)c1CCc1ccccc1
InChIInChI=1S/C12H12N4/c1-16-12(11(9-13)14-15-16)8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyHQOFXHOEBIHYLI-UHFFFAOYSA-N
XLogP1.47
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-phenylethyl)-1-propyltriazole-4-carbonitrile
CID 82204999
5-[2-(4-methylphenyl)ethyl]-1-phenyltriazole-4-carbonitrile
CID 82200234
5-benzyl-1-heptyltriazole-4-carbonitrile
CID 82208067
1,5-dibenzyltriazole-4-carbonitrile
CID 82203072
5-(methoxymethyl)-1-methyltriazole-4-carbonitrile
CID 82207816
4-bromo-1-ethyl-5-(2-phenylethyl)pyrazole-3-carbonitrile
CID 91314075
5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbonitrile
CID 82208924
5-[2-(4-methylphenyl)ethyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbonitrile
CID 94946186
1,3-dimethyl-5-(2-phenylethyl)pyrazol-4-amine
CID 173231229
5-(3-phenoxypropyl)-1-propyltriazole-4-carbonitrile
CID 82205011
5-benzyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197643
1-benzyl-5-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82203075

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2-phenylethyl)triazole-4-carbonitrile?
The IUPAC name of 1-methyl-5-(2-phenylethyl)triazole-4-carbonitrile (CID 82207738) is 1-methyl-5-(2-phenylethyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-methyl-5-(2-phenylethyl)triazole-4-carbonitrile?
The canonical SMILES for 1-methyl-5-(2-phenylethyl)triazole-4-carbonitrile is Cn1nnc(C#N)c1CCc1ccccc1.
What is the InChIKey of 1-methyl-5-(2-phenylethyl)triazole-4-carbonitrile?
The InChIKey is HQOFXHOEBIHYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4/c1-16-12(11(9-13)14-15-16)8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of 1-methyl-5-(2-phenylethyl)triazole-4-carbonitrile?
1-methyl-5-(2-phenylethyl)triazole-4-carbonitrile has a molecular weight of 212.26 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2-phenylethyl)triazole-4-carbonitrile is sourced from PubChem (CID 82207738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).