3-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile

C12H10F3N5OS — CID 60516481

IUPAC3-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
SMILESN#Cc1cccc(OCCSc2nnc(C(F)(F)F)n2N)c1
InChIInChI=1S/C12H10F3N5OS/c13-12(14,15)10-18-19-11(20(10)17)22-5-4-21-9-3-1-2-8(6-9)7-16/h1-3,6H,4-5,17H2
InChIKeyGYHWKPWJIFBPPG-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.05
Rot. Bonds5

About 3-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile

3-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile (PubChem CID 60516481) has the molecular formula C12H10F3N5OS and a molecular weight of 329.31 g/mol. Its IUPAC name is 3-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
PubChem CID60516481
Molecular FormulaC12H10F3N5OS
Molecular Weight329.31 g/mol
Exact Mass329.06
IUPAC Name3-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
SMILESN#Cc1cccc(OCCSc2nnc(C(F)(F)F)n2N)c1
InChIInChI=1S/C12H10F3N5OS/c13-12(14,15)10-18-19-11(20(10)17)22-5-4-21-9-3-1-2-8(6-9)7-16/h1-3,6H,4-5,17H2
InChIKeyGYHWKPWJIFBPPG-UHFFFAOYSA-N
XLogP2.05
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 78761364
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 2457808
3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 78761356
3-(2-pyrimidin-2-ylsulfanylethoxy)benzonitrile
CID 43290058
3-(2-imidazo[1,5-a]pyridin-3-ylsulfanylethoxy)benzonitrile
CID 60515102
4-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid
CID 28916365
3-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile
CID 60515030
3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile
CID 43289920
3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 60516534
3-[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile
CID 60517871
3-[2-(5-tert-butyltetrazol-1-yl)ethoxy]benzonitrile
CID 51096553
4-[2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 40930824

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
The IUPAC name of 3-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile (CID 60516481) is 3-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
The canonical SMILES for 3-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile is N#Cc1cccc(OCCSc2nnc(C(F)(F)F)n2N)c1.
What is the InChIKey of 3-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
The InChIKey is GYHWKPWJIFBPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5OS/c13-12(14,15)10-18-19-11(20(10)17)22-5-4-21-9-3-1-2-8(6-9)7-16/h1-3,6H,4-5,17H2.
What are the key properties of 3-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
3-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile has a molecular weight of 329.31 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile is sourced from PubChem (CID 60516481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).