5-amino-1-methyl-3-(2,2,2-trifluoroethyl)thieno[3,4-d]pyridazin-4-one

C9H8F3N3OS — CID 70682117

IUPAC5-amino-1-methyl-3-(2,2,2-trifluoroethyl)thieno[3,4-d]pyridazin-4-one
SMILESCc1nn(CC(F)(F)F)c(=O)c2c(N)scc12
InChIInChI=1S/C9H8F3N3OS/c1-4-5-2-17-7(13)6(5)8(16)15(14-4)3-9(10,11)12/h2H,3,13H2,1H3
InChIKeyGRWOLHRIELTJED-UHFFFAOYSA-N
MW263.24 g/mol
LogP1.91
Rot. Bonds1

About 5-amino-1-methyl-3-(2,2,2-trifluoroethyl)thieno[3,4-d]pyridazin-4-one

5-amino-1-methyl-3-(2,2,2-trifluoroethyl)thieno[3,4-d]pyridazin-4-one (PubChem CID 70682117) has the molecular formula C9H8F3N3OS and a molecular weight of 263.24 g/mol. Its IUPAC name is 5-amino-1-methyl-3-(2,2,2-trifluoroethyl)thieno[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name5-amino-1-methyl-3-(2,2,2-trifluoroethyl)thieno[3,4-d]pyridazin-4-one
PubChem CID70682117
Molecular FormulaC9H8F3N3OS
Molecular Weight263.24 g/mol
Exact Mass263.03
IUPAC Name5-amino-1-methyl-3-(2,2,2-trifluoroethyl)thieno[3,4-d]pyridazin-4-one
SMILESCc1nn(CC(F)(F)F)c(=O)c2c(N)scc12
InChIInChI=1S/C9H8F3N3OS/c1-4-5-2-17-7(13)6(5)8(16)15(14-4)3-9(10,11)12/h2H,3,13H2,1H3
InChIKeyGRWOLHRIELTJED-UHFFFAOYSA-N
XLogP1.91
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-methyl-3-(2,2,2-trifluoroethyl)thieno[3,4-d]pyridazin-4-one?
The IUPAC name of 5-amino-1-methyl-3-(2,2,2-trifluoroethyl)thieno[3,4-d]pyridazin-4-one (CID 70682117) is 5-amino-1-methyl-3-(2,2,2-trifluoroethyl)thieno[3,4-d]pyridazin-4-one.
What is the SMILES notation for 5-amino-1-methyl-3-(2,2,2-trifluoroethyl)thieno[3,4-d]pyridazin-4-one?
The canonical SMILES for 5-amino-1-methyl-3-(2,2,2-trifluoroethyl)thieno[3,4-d]pyridazin-4-one is Cc1nn(CC(F)(F)F)c(=O)c2c(N)scc12.
What is the InChIKey of 5-amino-1-methyl-3-(2,2,2-trifluoroethyl)thieno[3,4-d]pyridazin-4-one?
The InChIKey is GRWOLHRIELTJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3OS/c1-4-5-2-17-7(13)6(5)8(16)15(14-4)3-9(10,11)12/h2H,3,13H2,1H3.
What are the key properties of 5-amino-1-methyl-3-(2,2,2-trifluoroethyl)thieno[3,4-d]pyridazin-4-one?
5-amino-1-methyl-3-(2,2,2-trifluoroethyl)thieno[3,4-d]pyridazin-4-one has a molecular weight of 263.24 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-methyl-3-(2,2,2-trifluoroethyl)thieno[3,4-d]pyridazin-4-one is sourced from PubChem (CID 70682117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).