4-(1-but-2-enyltriazol-4-yl)-2-(trifluoromethyl)benzonitrile

C14H11F3N4 — CID 150341233

IUPAC4-(1-but-2-enyltriazol-4-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC=CCn1cc(-c2ccc(C#N)c(C(F)(F)F)c2)nn1
InChIInChI=1S/C14H11F3N4/c1-2-3-6-21-9-13(19-20-21)10-4-5-11(8-18)12(7-10)14(15,16)17/h2-5,7,9H,6H2,1H3
InChIKeyGRTGCWMMPKJZMH-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.41
Rot. Bonds3

About 4-(1-but-2-enyltriazol-4-yl)-2-(trifluoromethyl)benzonitrile

4-(1-but-2-enyltriazol-4-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 150341233) has the molecular formula C14H11F3N4 and a molecular weight of 292.26 g/mol. Its IUPAC name is 4-(1-but-2-enyltriazol-4-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1-but-2-enyltriazol-4-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID150341233
Molecular FormulaC14H11F3N4
Molecular Weight292.26 g/mol
Exact Mass292.09
IUPAC Name4-(1-but-2-enyltriazol-4-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC=CCn1cc(-c2ccc(C#N)c(C(F)(F)F)c2)nn1
InChIInChI=1S/C14H11F3N4/c1-2-3-6-21-9-13(19-20-21)10-4-5-11(8-18)12(7-10)14(15,16)17/h2-5,7,9H,6H2,1H3
InChIKeyGRTGCWMMPKJZMH-UHFFFAOYSA-N
XLogP3.41
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[(2R)-2-aminopropyl]pyrazol-3-yl]-2-(trifluoromethyl)benzonitrile
CID 67180702
8-[4-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]triazol-1-yl]-N-hydroxyoctanamide
CID 56961887
5-(1-benzyltriazol-4-yl)-2-fluorobenzonitrile
CID 68791172
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
4-(1-ethylpyrazol-4-yl)oxy-2-(trifluoromethyl)benzonitrile
CID 116801192
4-[4-(1-aminoethyl)-5-methyltriazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 65484565
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
ethane;4-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-(trifluoromethyl)benzonitrile
CID 142273503
3-acetyl-N-[2-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]propyl]pyrazole-1-carboxamide
CID 118237077
4-(4-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43138559
3-(trifluoromethyl)-4-[1-(trimethylsilylmethyl)triazol-4-yl]aniline
CID 141153049
4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzonitrile
CID 65485148

Frequently Asked Questions

What is the IUPAC name of 4-(1-but-2-enyltriazol-4-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1-but-2-enyltriazol-4-yl)-2-(trifluoromethyl)benzonitrile (CID 150341233) is 4-(1-but-2-enyltriazol-4-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1-but-2-enyltriazol-4-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1-but-2-enyltriazol-4-yl)-2-(trifluoromethyl)benzonitrile is CC=CCn1cc(-c2ccc(C#N)c(C(F)(F)F)c2)nn1.
What is the InChIKey of 4-(1-but-2-enyltriazol-4-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is GRTGCWMMPKJZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4/c1-2-3-6-21-9-13(19-20-21)10-4-5-11(8-18)12(7-10)14(15,16)17/h2-5,7,9H,6H2,1H3.
What are the key properties of 4-(1-but-2-enyltriazol-4-yl)-2-(trifluoromethyl)benzonitrile?
4-(1-but-2-enyltriazol-4-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 292.26 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-but-2-enyltriazol-4-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 150341233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).