3-fluoro-4-[4-methyl-5-methylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile

C12H8F4N4 — CID 20798628

IUPAC3-fluoro-4-[4-methyl-5-methylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile
SMILESC=C1N(C)C(C(F)(F)F)=NN1c1ccc(C#N)cc1F
InChIInChI=1S/C12H8F4N4/c1-7-19(2)11(12(14,15)16)18-20(7)10-4-3-8(6-17)5-9(10)13/h3-5H,1H2,2H3
InChIKeyQWVJZLFCWHLIGR-UHFFFAOYSA-N
MW284.22 g/mol
LogP2.80
Rot. Bonds1

About 3-fluoro-4-[4-methyl-5-methylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile

3-fluoro-4-[4-methyl-5-methylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile (PubChem CID 20798628) has the molecular formula C12H8F4N4 and a molecular weight of 284.22 g/mol. Its IUPAC name is 3-fluoro-4-[4-methyl-5-methylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-methyl-5-methylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile
PubChem CID20798628
Molecular FormulaC12H8F4N4
Molecular Weight284.22 g/mol
Exact Mass284.07
IUPAC Name3-fluoro-4-[4-methyl-5-methylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile
SMILESC=C1N(C)C(C(F)(F)F)=NN1c1ccc(C#N)cc1F
InChIInChI=1S/C12H8F4N4/c1-7-19(2)11(12(14,15)16)18-20(7)10-4-3-8(6-17)5-9(10)13/h3-5H,1H2,2H3
InChIKeyQWVJZLFCWHLIGR-UHFFFAOYSA-N
XLogP2.80
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-methyl-5-methylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-methyl-5-methylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile (CID 20798628) is 3-fluoro-4-[4-methyl-5-methylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-methyl-5-methylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-methyl-5-methylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile is C=C1N(C)C(C(F)(F)F)=NN1c1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[4-methyl-5-methylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile?
The InChIKey is QWVJZLFCWHLIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N4/c1-7-19(2)11(12(14,15)16)18-20(7)10-4-3-8(6-17)5-9(10)13/h3-5H,1H2,2H3.
What are the key properties of 3-fluoro-4-[4-methyl-5-methylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile?
3-fluoro-4-[4-methyl-5-methylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile has a molecular weight of 284.22 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-methyl-5-methylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile is sourced from PubChem (CID 20798628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).