4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-2-(trifluoromethyl)benzonitrile

C15H7F6N5S — CID 133463783

IUPAC4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-2-(trifluoromethyl)benzonitrile
SMILESCc1cc(Sc2ccc(C#N)c(C(F)(F)F)c2)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C15H7F6N5S/c1-7-4-11(26-13(23-7)24-12(25-26)15(19,20)21)27-9-3-2-8(6-22)10(5-9)14(16,17)18/h2-5H,1H3
InChIKeyKOBWHQLRLOWTKJ-UHFFFAOYSA-N
MW403.31 g/mol
LogP4.49
Rot. Bonds2

About 4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-2-(trifluoromethyl)benzonitrile

4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 133463783) has the molecular formula C15H7F6N5S and a molecular weight of 403.31 g/mol. Its IUPAC name is 4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-2-(trifluoromethyl)benzonitrile
PubChem CID133463783
Molecular FormulaC15H7F6N5S
Molecular Weight403.31 g/mol
Exact Mass403.03
IUPAC Name4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-2-(trifluoromethyl)benzonitrile
SMILESCc1cc(Sc2ccc(C#N)c(C(F)(F)F)c2)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C15H7F6N5S/c1-7-4-11(26-13(23-7)24-12(25-26)15(19,20)21)27-9-3-2-8(6-22)10(5-9)14(16,17)18/h2-5H,1H3
InChIKeyKOBWHQLRLOWTKJ-UHFFFAOYSA-N
XLogP4.49
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
CID 61345687
4-phenylsulfanyl-2-(trifluoromethyl)benzonitrile
CID 43320745
4-(1-methylpyrazol-4-yl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 61384680
7-cyclohexylsulfanyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 78857899
4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 91878548
[4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite
CID 154965245
4-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-(trifluoromethyl)benzonitrile
CID 133463752
4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile
CID 84599296
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylbenzonitrile
CID 81282620
4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-2-(trifluoromethyl)benzonitrile
CID 66149024
ethane;4-propylsulfanyl-2-(trifluoromethyl)benzonitrile
CID 156868093

Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-2-(trifluoromethyl)benzonitrile (CID 133463783) is 4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-2-(trifluoromethyl)benzonitrile is Cc1cc(Sc2ccc(C#N)c(C(F)(F)F)c2)n2nc(C(F)(F)F)nc2n1.
What is the InChIKey of 4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is KOBWHQLRLOWTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F6N5S/c1-7-4-11(26-13(23-7)24-12(25-26)15(19,20)21)27-9-3-2-8(6-22)10(5-9)14(16,17)18/h2-5H,1H3.
What are the key properties of 4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-2-(trifluoromethyl)benzonitrile?
4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 403.31 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]sulfanyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133463783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).