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

C13H9F3N4O — CID 70514520

IUPAC3-oxo-4-(1H-1,2,4-triazol-5-yl)-2-[3-(trifluoromethyl)phenyl]butanenitrile
SMILESN#CC(C(=O)Cc1ncn[nH]1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H9F3N4O/c14-13(15,16)9-3-1-2-8(4-9)10(6-17)11(21)5-12-18-7-19-20-12/h1-4,7,10H,5H2,(H,18,19,20)
InChIKeyQMTKYRBHEXHTHF-UHFFFAOYSA-N
MW294.24 g/mol
LogP2.24
Rot. Bonds4

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

3-oxo-4-(1H-1,2,4-triazol-5-yl)-2-[3-(trifluoromethyl)phenyl]butanenitrile (PubChem CID 70514520) has the molecular formula C13H9F3N4O and a molecular weight of 294.24 g/mol. Its IUPAC name is 3-oxo-4-(1H-1,2,4-triazol-5-yl)-2-[3-(trifluoromethyl)phenyl]butanenitrile.

Molecular Properties

Compound Name3-oxo-4-(1H-1,2,4-triazol-5-yl)-2-[3-(trifluoromethyl)phenyl]butanenitrile
PubChem CID70514520
Molecular FormulaC13H9F3N4O
Molecular Weight294.24 g/mol
Exact Mass294.07
IUPAC Name3-oxo-4-(1H-1,2,4-triazol-5-yl)-2-[3-(trifluoromethyl)phenyl]butanenitrile
SMILESN#CC(C(=O)Cc1ncn[nH]1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H9F3N4O/c14-13(15,16)9-3-1-2-8(4-9)10(6-17)11(21)5-12-18-7-19-20-12/h1-4,7,10H,5H2,(H,18,19,20)
InChIKeyQMTKYRBHEXHTHF-UHFFFAOYSA-N
XLogP2.24
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 64547950
tert-butyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate
CID 102590069
3-(5-methylfuran-3-yl)-3-oxo-2-[3-(trifluoromethyl)phenyl]propanenitrile
CID 114820964
2-methyl-N-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]but-2-enamide
CID 127265777
N-[(R)-1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 124888347
3-hydroxy-N-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide
CID 167895138
3-oxo-4-phenyl-2-[3-(trifluoromethylsulfanyl)phenyl]butanenitrile
CID 54533788
2-[cyano-[3-(trifluoromethyl)phenyl]methyl]sulfinyl-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 54214670
[3-oxo-5-thiocyanato-2,4-bis[3-(trifluoromethyl)phenyl]pentyl] thiocyanate
CID 151282464
2-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-4-phenylbutanenitrile
CID 23316023
4-oxo-2-phenyl-4-[3-(trifluoromethyl)phenyl]butanenitrile
CID 154093676
1-[1-(4-methylphenyl)butan-2-yl]-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea
CID 166234162

Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-(1H-1,2,4-triazol-5-yl)-2-[3-(trifluoromethyl)phenyl]butanenitrile?
The IUPAC name of 3-oxo-4-(1H-1,2,4-triazol-5-yl)-2-[3-(trifluoromethyl)phenyl]butanenitrile (CID 70514520) is 3-oxo-4-(1H-1,2,4-triazol-5-yl)-2-[3-(trifluoromethyl)phenyl]butanenitrile.
What is the SMILES notation for 3-oxo-4-(1H-1,2,4-triazol-5-yl)-2-[3-(trifluoromethyl)phenyl]butanenitrile?
The canonical SMILES for 3-oxo-4-(1H-1,2,4-triazol-5-yl)-2-[3-(trifluoromethyl)phenyl]butanenitrile is N#CC(C(=O)Cc1ncn[nH]1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-oxo-4-(1H-1,2,4-triazol-5-yl)-2-[3-(trifluoromethyl)phenyl]butanenitrile?
The InChIKey is QMTKYRBHEXHTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O/c14-13(15,16)9-3-1-2-8(4-9)10(6-17)11(21)5-12-18-7-19-20-12/h1-4,7,10H,5H2,(H,18,19,20).
What are the key properties of 3-oxo-4-(1H-1,2,4-triazol-5-yl)-2-[3-(trifluoromethyl)phenyl]butanenitrile?
3-oxo-4-(1H-1,2,4-triazol-5-yl)-2-[3-(trifluoromethyl)phenyl]butanenitrile has a molecular weight of 294.24 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-(1H-1,2,4-triazol-5-yl)-2-[3-(trifluoromethyl)phenyl]butanenitrile is sourced from PubChem (CID 70514520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).