N-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine

C12H12F3N7S2 — CID 18142373

IUPACN-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)Nc1nnc(Sc2ccc3nnc(C(F)(F)F)n3n2)s1
InChIInChI=1S/C12H12F3N7S2/c1-11(2,3)16-9-19-20-10(24-9)23-7-5-4-6-17-18-8(12(13,14)15)22(6)21-7/h4-5H,1-3H3,(H,16,19)
InChIKeyLALWBZMANKJOPO-UHFFFAOYSA-N
MW375.41 g/mol
LogP3.36
Rot. Bonds3

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

N-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 18142373) has the molecular formula C12H12F3N7S2 and a molecular weight of 375.41 g/mol. Its IUPAC name is N-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID18142373
Molecular FormulaC12H12F3N7S2
Molecular Weight375.41 g/mol
Exact Mass375.05
IUPAC NameN-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)Nc1nnc(Sc2ccc3nnc(C(F)(F)F)n3n2)s1
InChIInChI=1S/C12H12F3N7S2/c1-11(2,3)16-9-19-20-10(24-9)23-7-5-4-6-17-18-8(12(13,14)15)22(6)21-7/h4-5H,1-3H3,(H,16,19)
InChIKeyLALWBZMANKJOPO-UHFFFAOYSA-N
XLogP3.36
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine (CID 18142373) is N-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine is CC(C)(C)Nc1nnc(Sc2ccc3nnc(C(F)(F)F)n3n2)s1.
What is the InChIKey of N-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is LALWBZMANKJOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N7S2/c1-11(2,3)16-9-19-20-10(24-9)23-7-5-4-6-17-18-8(12(13,14)15)22(6)21-7/h4-5H,1-3H3,(H,16,19).
What are the key properties of N-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?
N-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 375.41 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 18142373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).