3-(difluoromethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C15H12F3N5S — CID 133426620

IUPAC3-(difluoromethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFc1ccc2c(c1)C(Nc1ccc3nnc(C(F)F)n3n1)CCS2
InChIInChI=1S/C15H12F3N5S/c16-8-1-2-11-9(7-8)10(5-6-24-11)19-12-3-4-13-20-21-15(14(17)18)23(13)22-12/h1-4,7,10,14H,5-6H2,(H,19,22)
InChIKeyXQTZWOPPYSITMF-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.85
Rot. Bonds3

About 3-(difluoromethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-(difluoromethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133426620) has the molecular formula C15H12F3N5S and a molecular weight of 351.36 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(difluoromethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133426620
Molecular FormulaC15H12F3N5S
Molecular Weight351.36 g/mol
Exact Mass351.08
IUPAC Name3-(difluoromethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFc1ccc2c(c1)C(Nc1ccc3nnc(C(F)F)n3n1)CCS2
InChIInChI=1S/C15H12F3N5S/c16-8-1-2-11-9(7-8)10(5-6-24-11)19-12-3-4-13-20-21-15(14(17)18)23(13)22-12/h1-4,7,10,14H,5-6H2,(H,19,22)
InChIKeyXQTZWOPPYSITMF-UHFFFAOYSA-N
XLogP3.85
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(difluoromethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine with MolForge

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Related Compounds

N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133435705
3-(difluoromethyl)-N-(3-tricyclo[3.2.1.02,4]octanyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133430439
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 55474406
N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-6-(2-methylimidazol-1-yl)pyrazin-2-amine
CID 99630162
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propane-2-sulfonamide
CID 47371952
2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride
CID 119274634
2,2,3,3-tetrafluoro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 103732268
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-propan-2-ylpiperidin-4-amine
CID 43230782
N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133429719
N-(3,3-dimethylbutyl)-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 62949456
6-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 106757186

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-(difluoromethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133426620) is 3-(difluoromethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-(difluoromethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-(difluoromethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Fc1ccc2c(c1)C(Nc1ccc3nnc(C(F)F)n3n1)CCS2.
What is the InChIKey of 3-(difluoromethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is XQTZWOPPYSITMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5S/c16-8-1-2-11-9(7-8)10(5-6-24-11)19-12-3-4-13-20-21-15(14(17)18)23(13)22-12/h1-4,7,10,14H,5-6H2,(H,19,22).
What are the key properties of 3-(difluoromethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-(difluoromethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 351.36 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133426620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).