5-(2,4,6-trimethylphenyl)-2H-triazole-4-carbonitrile

C12H12N4 — CID 131865449

IUPAC5-(2,4,6-trimethylphenyl)-2H-triazole-4-carbonitrile
SMILESCc1cc(C)c(-c2n[nH]nc2C#N)c(C)c1
InChIInChI=1S/C12H12N4/c1-7-4-8(2)11(9(3)5-7)12-10(6-13)14-16-15-12/h4-5H,1-3H3,(H,14,15,16)
InChIKeyZNWJPPKYVJSYEN-UHFFFAOYSA-N
MW212.26 g/mol
LogP2.27
Rot. Bonds1

About 5-(2,4,6-trimethylphenyl)-2H-triazole-4-carbonitrile

5-(2,4,6-trimethylphenyl)-2H-triazole-4-carbonitrile (PubChem CID 131865449) has the molecular formula C12H12N4 and a molecular weight of 212.26 g/mol. Its IUPAC name is 5-(2,4,6-trimethylphenyl)-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2,4,6-trimethylphenyl)-2H-triazole-4-carbonitrile
PubChem CID131865449
Molecular FormulaC12H12N4
Molecular Weight212.26 g/mol
Exact Mass212.11
IUPAC Name5-(2,4,6-trimethylphenyl)-2H-triazole-4-carbonitrile
SMILESCc1cc(C)c(-c2n[nH]nc2C#N)c(C)c1
InChIInChI=1S/C12H12N4/c1-7-4-8(2)11(9(3)5-7)12-10(6-13)14-16-15-12/h4-5H,1-3H3,(H,14,15,16)
InChIKeyZNWJPPKYVJSYEN-UHFFFAOYSA-N
XLogP2.27
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[3-[(4-fluorophenyl)methyl]-5-methylphenyl]-2H-triazole-4-carbonitrile
CID 122477544
5-[3-methyl-5-[(E)-2-phenylethenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477685
5-[3-methyl-5-(4,4,4-trifluorobutoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122477329
5-(2-chloro-6-fluorophenyl)-2H-triazole-4-carbonitrile
CID 6414800
5-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477264
5-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477555
5-[3-[(3,5-dimethylphenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile
CID 122479502
5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478313
5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile
CID 122478497
5-(4-methoxyphenyl)-2H-triazole-4-carbonitrile
CID 5076757
2,5-dimethyl-4-(2,4,6-trimethylphenyl)-1H-imidazole
CID 22935263
5-(4-hydroxy-2,5-dimethoxyphenyl)-2H-triazole-4-carbonitrile
CID 170147558

Frequently Asked Questions

What is the IUPAC name of 5-(2,4,6-trimethylphenyl)-2H-triazole-4-carbonitrile?
The IUPAC name of 5-(2,4,6-trimethylphenyl)-2H-triazole-4-carbonitrile (CID 131865449) is 5-(2,4,6-trimethylphenyl)-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-(2,4,6-trimethylphenyl)-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-(2,4,6-trimethylphenyl)-2H-triazole-4-carbonitrile is Cc1cc(C)c(-c2n[nH]nc2C#N)c(C)c1.
What is the InChIKey of 5-(2,4,6-trimethylphenyl)-2H-triazole-4-carbonitrile?
The InChIKey is ZNWJPPKYVJSYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4/c1-7-4-8(2)11(9(3)5-7)12-10(6-13)14-16-15-12/h4-5H,1-3H3,(H,14,15,16).
What are the key properties of 5-(2,4,6-trimethylphenyl)-2H-triazole-4-carbonitrile?
5-(2,4,6-trimethylphenyl)-2H-triazole-4-carbonitrile has a molecular weight of 212.26 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4,6-trimethylphenyl)-2H-triazole-4-carbonitrile is sourced from PubChem (CID 131865449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).