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

C12H9F3N4S — CID 63539085

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
SMILESCc1nnc(Sc2ccc(C#N)c(C(F)(F)F)c2)n1C
InChIInChI=1S/C12H9F3N4S/c1-7-17-18-11(19(7)2)20-9-4-3-8(6-16)10(5-9)12(13,14)15/h3-5H,1-2H3
InChIKeyJOOHZBGIUQLEDW-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.17
Rot. Bonds2

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

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 63539085) has the molecular formula C12H9F3N4S and a molecular weight of 298.29 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
PubChem CID63539085
Molecular FormulaC12H9F3N4S
Molecular Weight298.29 g/mol
Exact Mass298.05
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
SMILESCc1nnc(Sc2ccc(C#N)c(C(F)(F)F)c2)n1C
InChIInChI=1S/C12H9F3N4S/c1-7-17-18-11(19(7)2)20-9-4-3-8(6-16)10(5-9)12(13,14)15/h3-5H,1-2H3
InChIKeyJOOHZBGIUQLEDW-UHFFFAOYSA-N
XLogP3.17
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile (CID 63539085) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile is Cc1nnc(Sc2ccc(C#N)c(C(F)(F)F)c2)n1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is JOOHZBGIUQLEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4S/c1-7-17-18-11(19(7)2)20-9-4-3-8(6-16)10(5-9)12(13,14)15/h3-5H,1-2H3.
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 298.29 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 63539085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).