1-(4-ethylphenyl)-5-methyltriazole-4-carbonitrile

C12H12N4 — CID 82198355

IUPAC1-(4-ethylphenyl)-5-methyltriazole-4-carbonitrile
SMILESCCc1ccc(-n2nnc(C#N)c2C)cc1
InChIInChI=1S/C12H12N4/c1-3-10-4-6-11(7-5-10)16-9(2)12(8-13)14-15-16/h4-7H,3H2,1-2H3
InChIKeyXPKVVGRJISBUDL-UHFFFAOYSA-N
MW212.26 g/mol
LogP2.01
Rot. Bonds2

About 1-(4-ethylphenyl)-5-methyltriazole-4-carbonitrile

1-(4-ethylphenyl)-5-methyltriazole-4-carbonitrile (PubChem CID 82198355) has the molecular formula C12H12N4 and a molecular weight of 212.26 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-5-methyltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-ethylphenyl)-5-methyltriazole-4-carbonitrile
PubChem CID82198355
Molecular FormulaC12H12N4
Molecular Weight212.26 g/mol
Exact Mass212.11
IUPAC Name1-(4-ethylphenyl)-5-methyltriazole-4-carbonitrile
SMILESCCc1ccc(-n2nnc(C#N)c2C)cc1
InChIInChI=1S/C12H12N4/c1-3-10-4-6-11(7-5-10)16-9(2)12(8-13)14-15-16/h4-7H,3H2,1-2H3
InChIKeyXPKVVGRJISBUDL-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethylphenyl)-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbonitrile
CID 94938483
1-(4-ethylphenyl)-5-pyridin-3-yltriazole-4-carbonitrile
CID 82198431
1-(4-ethylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile
CID 82198391
4-(4-cyano-5-methyltriazol-1-yl)benzamide
CID 82195267
1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile
CID 82195914
N-ethyl-1-[1-(4-ethylphenyl)-5-methyltriazol-4-yl]ethanamine
CID 43671214
1-(4-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82199103
1-(4-butylphenyl)-5-cyclopropyltriazole-4-carbonitrile
CID 82195929
5-[2-(4-methylphenyl)ethyl]-1-phenyltriazole-4-carbonitrile
CID 82200234
5-tert-butyl-1-[4-(pyridin-4-ylmethyl)phenyl]triazole-4-carbonitrile
CID 94939957
1-(4-fluorophenyl)-5-pentan-3-yltriazole-4-carbonitrile
CID 82196745
1-(4-ethylphenyl)pyrazole-3-carbonitrile
CID 116818277

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-5-methyltriazole-4-carbonitrile?
The IUPAC name of 1-(4-ethylphenyl)-5-methyltriazole-4-carbonitrile (CID 82198355) is 1-(4-ethylphenyl)-5-methyltriazole-4-carbonitrile.
What is the SMILES notation for 1-(4-ethylphenyl)-5-methyltriazole-4-carbonitrile?
The canonical SMILES for 1-(4-ethylphenyl)-5-methyltriazole-4-carbonitrile is CCc1ccc(-n2nnc(C#N)c2C)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-5-methyltriazole-4-carbonitrile?
The InChIKey is XPKVVGRJISBUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4/c1-3-10-4-6-11(7-5-10)16-9(2)12(8-13)14-15-16/h4-7H,3H2,1-2H3.
What are the key properties of 1-(4-ethylphenyl)-5-methyltriazole-4-carbonitrile?
1-(4-ethylphenyl)-5-methyltriazole-4-carbonitrile has a molecular weight of 212.26 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-5-methyltriazole-4-carbonitrile is sourced from PubChem (CID 82198355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).