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

C11H13F3N6S — CID 133420653

IUPAC3-tert-butyl-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1nnc(Sc2ccc(C(F)(F)F)nn2)n1N
InChIInChI=1S/C11H13F3N6S/c1-10(2,3)8-18-19-9(20(8)15)21-7-5-4-6(16-17-7)11(12,13)14/h4-5H,15H2,1-3H3
InChIKeyRGJVDNASVIOPKK-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.25
Rot. Bonds2

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

3-tert-butyl-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine (PubChem CID 133420653) has the molecular formula C11H13F3N6S and a molecular weight of 318.33 g/mol. Its IUPAC name is 3-tert-butyl-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-tert-butyl-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine
PubChem CID133420653
Molecular FormulaC11H13F3N6S
Molecular Weight318.33 g/mol
Exact Mass318.09
IUPAC Name3-tert-butyl-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1nnc(Sc2ccc(C(F)(F)F)nn2)n1N
InChIInChI=1S/C11H13F3N6S/c1-10(2,3)8-18-19-9(20(8)15)21-7-5-4-6(16-17-7)11(12,13)14/h4-5H,15H2,1-3H3
InChIKeyRGJVDNASVIOPKK-UHFFFAOYSA-N
XLogP2.25
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-tert-butyl-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine (CID 133420653) is 3-tert-butyl-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-tert-butyl-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-tert-butyl-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine is CC(C)(C)c1nnc(Sc2ccc(C(F)(F)F)nn2)n1N.
What is the InChIKey of 3-tert-butyl-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine?
The InChIKey is RGJVDNASVIOPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N6S/c1-10(2,3)8-18-19-9(20(8)15)21-7-5-4-6(16-17-7)11(12,13)14/h4-5H,15H2,1-3H3.
What are the key properties of 3-tert-butyl-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine?
3-tert-butyl-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine has a molecular weight of 318.33 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 133420653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).