1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile

C11H7F3N4 — CID 82198253

IUPAC1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCc1ccccc1-n1nnc(C#N)c1C(F)(F)F
InChIInChI=1S/C11H7F3N4/c1-7-4-2-3-5-9(7)18-10(11(12,13)14)8(6-15)16-17-18/h2-5H,1H3
InChIKeySZJITEBERAWFQC-UHFFFAOYSA-N
MW252.20 g/mol
LogP2.47
Rot. Bonds1

About 1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile

1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile (PubChem CID 82198253) has the molecular formula C11H7F3N4 and a molecular weight of 252.20 g/mol. Its IUPAC name is 1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
PubChem CID82198253
Molecular FormulaC11H7F3N4
Molecular Weight252.20 g/mol
Exact Mass252.06
IUPAC Name1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCc1ccccc1-n1nnc(C#N)c1C(F)(F)F
InChIInChI=1S/C11H7F3N4/c1-7-4-2-3-5-9(7)18-10(11(12,13)14)8(6-15)16-17-18/h2-5H,1H3
InChIKeySZJITEBERAWFQC-UHFFFAOYSA-N
XLogP2.47
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 82201368
5-tert-butyl-1-(2,5-dimethylphenyl)triazole-4-carbonitrile
CID 82195795
1-(4-bromophenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
CID 94938700
1-[4-(dimethylamino)phenyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 82199678
5-tert-butyl-1-(4-chloro-2-methylphenyl)triazole-4-carbonitrile
CID 82195201
1-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
CID 82199546
5-chloro-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 55235580
1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carbonitrile
CID 82196284
5-tert-butyl-1-(3,5-dimethylphenyl)triazole-4-carbonitrile
CID 82198704
5-butyl-1-(2-fluorophenyl)triazole-4-carbonitrile
CID 82196454
5-chloro-4-(chloromethyl)-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 43333748
1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carbonitrile
CID 82195223

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile?
The IUPAC name of 1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile (CID 82198253) is 1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile?
The canonical SMILES for 1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile is Cc1ccccc1-n1nnc(C#N)c1C(F)(F)F.
What is the InChIKey of 1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile?
The InChIKey is SZJITEBERAWFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N4/c1-7-4-2-3-5-9(7)18-10(11(12,13)14)8(6-15)16-17-18/h2-5H,1H3.
What are the key properties of 1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile?
1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile has a molecular weight of 252.20 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile is sourced from PubChem (CID 82198253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).