5-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile

C15H10F3N5O2S2 — CID 122478469

IUPAC5-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1csc(CS(=O)(=O)Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H10F3N5O2S2/c16-15(17,18)10-3-1-2-9(4-10)7-27(24,25)8-13-20-12(6-26-13)14-11(5-19)21-23-22-14/h1-4,6H,7-8H2,(H,21,22,23)
InChIKeyYCYPOZOGFCESIG-UHFFFAOYSA-N
MW413.41 g/mol
LogP2.93
Rot. Bonds5

About 5-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile

5-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile (PubChem CID 122478469) has the molecular formula C15H10F3N5O2S2 and a molecular weight of 413.41 g/mol. Its IUPAC name is 5-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
PubChem CID122478469
Molecular FormulaC15H10F3N5O2S2
Molecular Weight413.41 g/mol
Exact Mass413.02
IUPAC Name5-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1csc(CS(=O)(=O)Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H10F3N5O2S2/c16-15(17,18)10-3-1-2-9(4-10)7-27(24,25)8-13-20-12(6-26-13)14-11(5-19)21-23-22-14/h1-4,6H,7-8H2,(H,21,22,23)
InChIKeyYCYPOZOGFCESIG-UHFFFAOYSA-N
XLogP2.93
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-nitrophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole
CID 2742504
5-[2-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478531
5-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477555
5-[3-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122477616
5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile
CID 122478969
5-[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-2-pyridinyl]-2H-triazole-4-carbonitrile
CID 122478908
5-[3-bromo-5-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-2H-triazole-4-carbonitrile
CID 122478006
5-[4-amino-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122447313
N-(cyanomethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 15616017
5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-triazole-4-carbonitrile
CID 122479017
4-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole
CID 159061814
N-[4-(5-cyano-2H-triazol-4-yl)-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 154068622

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile (CID 122478469) is 5-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1csc(CS(=O)(=O)Cc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 5-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
The InChIKey is YCYPOZOGFCESIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N5O2S2/c16-15(17,18)10-3-1-2-9(4-10)7-27(24,25)8-13-20-12(6-26-13)14-11(5-19)21-23-22-14/h1-4,6H,7-8H2,(H,21,22,23).
What are the key properties of 5-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
5-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile has a molecular weight of 413.41 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).