2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile

C11H8F3N5OS — CID 79875342

IUPAC2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCn1c(Sc2nc(C(F)(F)F)ccc2C#N)n[nH]c1=O
InChIInChI=1S/C11H8F3N5OS/c1-2-19-9(20)17-18-10(19)21-8-6(5-15)3-4-7(16-8)11(12,13)14/h3-4H,2H2,1H3,(H,17,20)
InChIKeyPTQGJHSSTWYQQE-UHFFFAOYSA-N
MW315.28 g/mol
LogP2.03
Rot. Bonds3

About 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 79875342) has the molecular formula C11H8F3N5OS and a molecular weight of 315.28 g/mol. Its IUPAC name is 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID79875342
Molecular FormulaC11H8F3N5OS
Molecular Weight315.28 g/mol
Exact Mass315.04
IUPAC Name2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCn1c(Sc2nc(C(F)(F)F)ccc2C#N)n[nH]c1=O
InChIInChI=1S/C11H8F3N5OS/c1-2-19-9(20)17-18-10(19)21-8-6(5-15)3-4-7(16-8)11(12,13)14/h3-4H,2H2,1H3,(H,17,20)
InChIKeyPTQGJHSSTWYQQE-UHFFFAOYSA-N
XLogP2.03
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 79875342) is 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile is CCn1c(Sc2nc(C(F)(F)F)ccc2C#N)n[nH]c1=O.
What is the InChIKey of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is PTQGJHSSTWYQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N5OS/c1-2-19-9(20)17-18-10(19)21-8-6(5-15)3-4-7(16-8)11(12,13)14/h3-4H,2H2,1H3,(H,17,20).
What are the key properties of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 315.28 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 79875342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).