3-(trifluoromethyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine

C8H4F6N6S — CID 133420650

IUPAC3-(trifluoromethyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine
SMILESNn1c(Sc2ccc(C(F)(F)F)nn2)nnc1C(F)(F)F
InChIInChI=1S/C8H4F6N6S/c9-7(10,11)3-1-2-4(17-16-3)21-6-19-18-5(20(6)15)8(12,13)14/h1-2H,15H2
InChIKeyYMIOOJSBPFPETA-UHFFFAOYSA-N
MW330.22 g/mol
LogP1.97
Rot. Bonds2

About 3-(trifluoromethyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine

3-(trifluoromethyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine (PubChem CID 133420650) has the molecular formula C8H4F6N6S and a molecular weight of 330.22 g/mol. Its IUPAC name is 3-(trifluoromethyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(trifluoromethyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine
PubChem CID133420650
Molecular FormulaC8H4F6N6S
Molecular Weight330.22 g/mol
Exact Mass330.01
IUPAC Name3-(trifluoromethyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine
SMILESNn1c(Sc2ccc(C(F)(F)F)nn2)nnc1C(F)(F)F
InChIInChI=1S/C8H4F6N6S/c9-7(10,11)3-1-2-4(17-16-3)21-6-19-18-5(20(6)15)8(12,13)14/h1-2H,15H2
InChIKeyYMIOOJSBPFPETA-UHFFFAOYSA-N
XLogP1.97
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-(trifluoromethyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine (CID 133420650) is 3-(trifluoromethyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(trifluoromethyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(trifluoromethyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine is Nn1c(Sc2ccc(C(F)(F)F)nn2)nnc1C(F)(F)F.
What is the InChIKey of 3-(trifluoromethyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine?
The InChIKey is YMIOOJSBPFPETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F6N6S/c9-7(10,11)3-1-2-4(17-16-3)21-6-19-18-5(20(6)15)8(12,13)14/h1-2H,15H2.
What are the key properties of 3-(trifluoromethyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine?
3-(trifluoromethyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine has a molecular weight of 330.22 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 133420650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).