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

C9H7F3N8S — CID 24587864

IUPAC3-methyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-4-amine
SMILESCc1nnc(Sc2ccc3nnc(C(F)(F)F)n3n2)n1N
InChIInChI=1S/C9H7F3N8S/c1-4-14-17-8(19(4)13)21-6-3-2-5-15-16-7(9(10,11)12)20(5)18-6/h2-3H,13H2,1H3
InChIKeyCIUJSSRVOZGTKS-UHFFFAOYSA-N
MW316.27 g/mol
LogP0.91
Rot. Bonds2

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

3-methyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-4-amine (PubChem CID 24587864) has the molecular formula C9H7F3N8S and a molecular weight of 316.27 g/mol. Its IUPAC name is 3-methyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-methyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-4-amine
PubChem CID24587864
Molecular FormulaC9H7F3N8S
Molecular Weight316.27 g/mol
Exact Mass316.05
IUPAC Name3-methyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-4-amine
SMILESCc1nnc(Sc2ccc3nnc(C(F)(F)F)n3n2)n1N
InChIInChI=1S/C9H7F3N8S/c1-4-14-17-8(19(4)13)21-6-3-2-5-15-16-7(9(10,11)12)20(5)18-6/h2-3H,13H2,1H3
InChIKeyCIUJSSRVOZGTKS-UHFFFAOYSA-N
XLogP0.91
TPSA99.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-methyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-4-amine (CID 24587864) is 3-methyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-methyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-methyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-4-amine is Cc1nnc(Sc2ccc3nnc(C(F)(F)F)n3n2)n1N.
What is the InChIKey of 3-methyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is CIUJSSRVOZGTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N8S/c1-4-14-17-8(19(4)13)21-6-3-2-5-15-16-7(9(10,11)12)20(5)18-6/h2-3H,13H2,1H3.
What are the key properties of 3-methyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-4-amine?
3-methyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 316.27 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 24587864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).