2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

C14H8F3N5S — CID 2766940

IUPAC2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESN#Cc1cnc2nc(SCc3cccc(C(F)(F)F)c3)nn2c1
InChIInChI=1S/C14H8F3N5S/c15-14(16,17)11-3-1-2-9(4-11)8-23-13-20-12-19-6-10(5-18)7-22(12)21-13/h1-4,6-7H,8H2
InChIKeySXLLWLVLLYQXOO-UHFFFAOYSA-N
MW335.31 g/mol
LogP3.31
Rot. Bonds3

About 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile (PubChem CID 2766940) has the molecular formula C14H8F3N5S and a molecular weight of 335.31 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
PubChem CID2766940
Molecular FormulaC14H8F3N5S
Molecular Weight335.31 g/mol
Exact Mass335.05
IUPAC Name2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESN#Cc1cnc2nc(SCc3cccc(C(F)(F)F)c3)nn2c1
InChIInChI=1S/C14H8F3N5S/c15-14(16,17)11-3-1-2-9(4-11)8-23-13-20-12-19-6-10(5-18)7-22(12)21-13/h1-4,6-7H,8H2
InChIKeySXLLWLVLLYQXOO-UHFFFAOYSA-N
XLogP3.31
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-2-benzylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 6459104
4-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]benzonitrile
CID 134058065
2-benzylsulfanyl-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 14155088
5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
CID 1490765
4-[[3-(trifluoromethyl)phenyl]methyl]benzonitrile
CID 162534916
2-N,4-N-di(propan-2-yl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,5-triazine-2,4-diamine
CID 110191630
2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrazolo[1,5-a]pyrazine
CID 27372818
N,N-dimethyl-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-sulfonamide
CID 30123931
4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 115481025
2-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline
CID 6624310
4-methyl-6-phenoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 46034104
1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-amine
CID 129205660

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile (CID 2766940) is 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile is N#Cc1cnc2nc(SCc3cccc(C(F)(F)F)c3)nn2c1.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The InChIKey is SXLLWLVLLYQXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N5S/c15-14(16,17)11-3-1-2-9(4-11)8-23-13-20-12-19-6-10(5-18)7-22(12)21-13/h1-4,6-7H,8H2.
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile has a molecular weight of 335.31 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 2766940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).