4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butanenitrile

C8H9F3N4O — CID 90542388

IUPAC4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butanenitrile
SMILESCn1c(C(F)(F)F)nn(CCCC#N)c1=O
InChIInChI=1S/C8H9F3N4O/c1-14-6(8(9,10)11)13-15(7(14)16)5-3-2-4-12/h2-3,5H2,1H3
InChIKeyKTGBDFKTCIGGAU-UHFFFAOYSA-N
MW234.18 g/mol
LogP0.90
Rot. Bonds3

About 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butanenitrile

4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butanenitrile (PubChem CID 90542388) has the molecular formula C8H9F3N4O and a molecular weight of 234.18 g/mol. Its IUPAC name is 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butanenitrile
PubChem CID90542388
Molecular FormulaC8H9F3N4O
Molecular Weight234.18 g/mol
Exact Mass234.07
IUPAC Name4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butanenitrile
SMILESCn1c(C(F)(F)F)nn(CCCC#N)c1=O
InChIInChI=1S/C8H9F3N4O/c1-14-6(8(9,10)11)13-15(7(14)16)5-3-2-4-12/h2-3,5H2,1H3
InChIKeyKTGBDFKTCIGGAU-UHFFFAOYSA-N
XLogP0.90
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butanenitrile?
The IUPAC name of 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butanenitrile (CID 90542388) is 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butanenitrile?
The canonical SMILES for 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butanenitrile is Cn1c(C(F)(F)F)nn(CCCC#N)c1=O.
What is the InChIKey of 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butanenitrile?
The InChIKey is KTGBDFKTCIGGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O/c1-14-6(8(9,10)11)13-15(7(14)16)5-3-2-4-12/h2-3,5H2,1H3.
What are the key properties of 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butanenitrile?
4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butanenitrile has a molecular weight of 234.18 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]butanenitrile is sourced from PubChem (CID 90542388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).