4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile

C14H13F3N4S — CID 75499853

IUPAC4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile
SMILESCCc1nnc(CSc2ccc(C#N)c(C(F)(F)F)c2)n1C
InChIInChI=1S/C14H13F3N4S/c1-3-12-19-20-13(21(12)2)8-22-10-5-4-9(7-18)11(6-10)14(15,16)17/h4-6H,3,8H2,1-2H3
InChIKeyOTCVSFJQCHYXFJ-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.56
Rot. Bonds4

About 4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile

4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 75499853) has the molecular formula C14H13F3N4S and a molecular weight of 326.35 g/mol. Its IUPAC name is 4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile
PubChem CID75499853
Molecular FormulaC14H13F3N4S
Molecular Weight326.35 g/mol
Exact Mass326.08
IUPAC Name4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile
SMILESCCc1nnc(CSc2ccc(C#N)c(C(F)(F)F)c2)n1C
InChIInChI=1S/C14H13F3N4S/c1-3-12-19-20-13(21(12)2)8-22-10-5-4-9(7-18)11(6-10)14(15,16)17/h4-6H,3,8H2,1-2H3
InChIKeyOTCVSFJQCHYXFJ-UHFFFAOYSA-N
XLogP3.56
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile (CID 75499853) is 4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile is CCc1nnc(CSc2ccc(C#N)c(C(F)(F)F)c2)n1C.
What is the InChIKey of 4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is OTCVSFJQCHYXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4S/c1-3-12-19-20-13(21(12)2)8-22-10-5-4-9(7-18)11(6-10)14(15,16)17/h4-6H,3,8H2,1-2H3.
What are the key properties of 4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile?
4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 326.35 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 75499853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).