1-[4-cyano-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile

C11H4F3N5 — CID 62949944

IUPAC1-[4-cyano-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2ccc(C#N)c(C(F)(F)F)c2)n1
InChIInChI=1S/C11H4F3N5/c12-11(13,14)9-3-8(2-1-7(9)4-15)19-6-17-10(5-16)18-19/h1-3,6H
InChIKeyNNHWZZWNOCWTEM-UHFFFAOYSA-N
MW263.18 g/mol
LogP2.03
Rot. Bonds1

About 1-[4-cyano-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile

1-[4-cyano-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 62949944) has the molecular formula C11H4F3N5 and a molecular weight of 263.18 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[4-cyano-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile
PubChem CID62949944
Molecular FormulaC11H4F3N5
Molecular Weight263.18 g/mol
Exact Mass263.04
IUPAC Name1-[4-cyano-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2ccc(C#N)c(C(F)(F)F)c2)n1
InChIInChI=1S/C11H4F3N5/c12-11(13,14)9-3-8(2-1-7(9)4-15)19-6-17-10(5-16)18-19/h1-3,6H
InChIKeyNNHWZZWNOCWTEM-UHFFFAOYSA-N
XLogP2.03
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.18
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-iodopyrazol-1-yl)-2-(trifluoromethyl)benzonitrile
CID 90241739
1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide
CID 64782095
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985
1-(3-cyanophenyl)-1,2,4-triazole-3-carbonitrile
CID 102817654
4-thiomorpholin-4-yl-2-(trifluoromethyl)benzonitrile
CID 43138542
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 11403582
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 43581814
1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile
CID 113326043
4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 115969562
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile (CID 62949944) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[4-cyano-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(-c2ccc(C#N)c(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[4-cyano-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is NNHWZZWNOCWTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F3N5/c12-11(13,14)9-3-8(2-1-7(9)4-15)19-6-17-10(5-16)18-19/h1-3,6H.
What are the key properties of 1-[4-cyano-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile?
1-[4-cyano-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 263.18 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 62949944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).