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

C12H9F3N4 — CID 82195139

IUPAC1-(2-ethylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCCc1ccccc1-n1nnc(C#N)c1C(F)(F)F
InChIInChI=1S/C12H9F3N4/c1-2-8-5-3-4-6-10(8)19-11(12(13,14)15)9(7-16)17-18-19/h3-6H,2H2,1H3
InChIKeyKEKOKESKUSPZBT-UHFFFAOYSA-N
MW266.23 g/mol
LogP2.72
Rot. Bonds2

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

1-(2-ethylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile (PubChem CID 82195139) has the molecular formula C12H9F3N4 and a molecular weight of 266.23 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(2-ethylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
PubChem CID82195139
Molecular FormulaC12H9F3N4
Molecular Weight266.23 g/mol
Exact Mass266.08
IUPAC Name1-(2-ethylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCCc1ccccc1-n1nnc(C#N)c1C(F)(F)F
InChIInChI=1S/C12H9F3N4/c1-2-8-5-3-4-6-10(8)19-11(12(13,14)15)9(7-16)17-18-19/h3-6H,2H2,1H3
InChIKeyKEKOKESKUSPZBT-UHFFFAOYSA-N
XLogP2.72
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile?
The IUPAC name of 1-(2-ethylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile (CID 82195139) is 1-(2-ethylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(2-ethylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile?
The canonical SMILES for 1-(2-ethylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile is CCc1ccccc1-n1nnc(C#N)c1C(F)(F)F.
What is the InChIKey of 1-(2-ethylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile?
The InChIKey is KEKOKESKUSPZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4/c1-2-8-5-3-4-6-10(8)19-11(12(13,14)15)9(7-16)17-18-19/h3-6H,2H2,1H3.
What are the key properties of 1-(2-ethylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile?
1-(2-ethylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile has a molecular weight of 266.23 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile is sourced from PubChem (CID 82195139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).