3-ethyl-5-(trifluoromethyl)triazole-4-carbonitrile

C6H5F3N4 — CID 69381821

IUPAC3-ethyl-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCCn1nnc(C(F)(F)F)c1C#N
InChIInChI=1S/C6H5F3N4/c1-2-13-4(3-10)5(11-12-13)6(7,8)9/h2H2,1H3
InChIKeyALAVZSZPWPGPOM-UHFFFAOYSA-N
MW190.13 g/mol
LogP1.19
Rot. Bonds1

About 3-ethyl-5-(trifluoromethyl)triazole-4-carbonitrile

3-ethyl-5-(trifluoromethyl)triazole-4-carbonitrile (PubChem CID 69381821) has the molecular formula C6H5F3N4 and a molecular weight of 190.13 g/mol. Its IUPAC name is 3-ethyl-5-(trifluoromethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name3-ethyl-5-(trifluoromethyl)triazole-4-carbonitrile
PubChem CID69381821
Molecular FormulaC6H5F3N4
Molecular Weight190.13 g/mol
Exact Mass190.05
IUPAC Name3-ethyl-5-(trifluoromethyl)triazole-4-carbonitrile
SMILESCCn1nnc(C(F)(F)F)c1C#N
InChIInChI=1S/C6H5F3N4/c1-2-13-4(3-10)5(11-12-13)6(7,8)9/h2H2,1H3
InChIKeyALAVZSZPWPGPOM-UHFFFAOYSA-N
XLogP1.19
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.13
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(trifluoromethyl)triazole-4-carbonitrile?
The IUPAC name of 3-ethyl-5-(trifluoromethyl)triazole-4-carbonitrile (CID 69381821) is 3-ethyl-5-(trifluoromethyl)triazole-4-carbonitrile.
What is the SMILES notation for 3-ethyl-5-(trifluoromethyl)triazole-4-carbonitrile?
The canonical SMILES for 3-ethyl-5-(trifluoromethyl)triazole-4-carbonitrile is CCn1nnc(C(F)(F)F)c1C#N.
What is the InChIKey of 3-ethyl-5-(trifluoromethyl)triazole-4-carbonitrile?
The InChIKey is ALAVZSZPWPGPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N4/c1-2-13-4(3-10)5(11-12-13)6(7,8)9/h2H2,1H3.
What are the key properties of 3-ethyl-5-(trifluoromethyl)triazole-4-carbonitrile?
3-ethyl-5-(trifluoromethyl)triazole-4-carbonitrile has a molecular weight of 190.13 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(trifluoromethyl)triazole-4-carbonitrile is sourced from PubChem (CID 69381821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).