3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

C11H12F3N5OS — CID 106748810

IUPAC3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2cc(C(F)(F)F)ncc2N)n[nH]c1=O
InChIInChI=1S/C11H12F3N5OS/c1-5(2)19-9(20)17-18-10(19)21-7-3-8(11(12,13)14)16-4-6(7)15/h3-5H,15H2,1-2H3,(H,17,20)
InChIKeyXFLDGSMTIXAMOW-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.30
Rot. Bonds3

About 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 106748810) has the molecular formula C11H12F3N5OS and a molecular weight of 319.31 g/mol. Its IUPAC name is 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID106748810
Molecular FormulaC11H12F3N5OS
Molecular Weight319.31 g/mol
Exact Mass319.07
IUPAC Name3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2cc(C(F)(F)F)ncc2N)n[nH]c1=O
InChIInChI=1S/C11H12F3N5OS/c1-5(2)19-9(20)17-18-10(19)21-7-3-8(11(12,13)14)16-4-6(7)15/h3-5H,15H2,1-2H3,(H,17,20)
InChIKeyXFLDGSMTIXAMOW-UHFFFAOYSA-N
XLogP2.30
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 106748810) is 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(Sc2cc(C(F)(F)F)ncc2N)n[nH]c1=O.
What is the InChIKey of 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is XFLDGSMTIXAMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5OS/c1-5(2)19-9(20)17-18-10(19)21-7-3-8(11(12,13)14)16-4-6(7)15/h3-5H,15H2,1-2H3,(H,17,20).
What are the key properties of 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 319.31 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106748810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).