1-[(2-chlorophenyl)methyl]-4-(trifluoromethyl)-6H-triazolo[4,5-d]pyridazin-7-one

C12H7ClF3N5O — CID 23610255

IUPAC1-[(2-chlorophenyl)methyl]-4-(trifluoromethyl)-6H-triazolo[4,5-d]pyridazin-7-one
SMILESO=c1[nH]nc(C(F)(F)F)c2nnn(Cc3ccccc3Cl)c12
InChIInChI=1S/C12H7ClF3N5O/c13-7-4-2-1-3-6(7)5-21-9-8(17-20-21)10(12(14,15)16)18-19-11(9)22/h1-4H,5H2,(H,19,22)
InChIKeyOWQQGNXFIDERMW-UHFFFAOYSA-N
MW329.67 g/mol
LogP2.24
Rot. Bonds2

About 1-[(2-chlorophenyl)methyl]-4-(trifluoromethyl)-6H-triazolo[4,5-d]pyridazin-7-one

1-[(2-chlorophenyl)methyl]-4-(trifluoromethyl)-6H-triazolo[4,5-d]pyridazin-7-one (PubChem CID 23610255) has the molecular formula C12H7ClF3N5O and a molecular weight of 329.67 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-4-(trifluoromethyl)-6H-triazolo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-4-(trifluoromethyl)-6H-triazolo[4,5-d]pyridazin-7-one
PubChem CID23610255
Molecular FormulaC12H7ClF3N5O
Molecular Weight329.67 g/mol
Exact Mass329.03
IUPAC Name1-[(2-chlorophenyl)methyl]-4-(trifluoromethyl)-6H-triazolo[4,5-d]pyridazin-7-one
SMILESO=c1[nH]nc(C(F)(F)F)c2nnn(Cc3ccccc3Cl)c12
InChIInChI=1S/C12H7ClF3N5O/c13-7-4-2-1-3-6(7)5-21-9-8(17-20-21)10(12(14,15)16)18-19-11(9)22/h1-4H,5H2,(H,19,22)
InChIKeyOWQQGNXFIDERMW-UHFFFAOYSA-N
XLogP2.24
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.67
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-4-(trifluoromethyl)-6H-triazolo[4,5-d]pyridazin-7-one?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-4-(trifluoromethyl)-6H-triazolo[4,5-d]pyridazin-7-one (CID 23610255) is 1-[(2-chlorophenyl)methyl]-4-(trifluoromethyl)-6H-triazolo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-4-(trifluoromethyl)-6H-triazolo[4,5-d]pyridazin-7-one?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-4-(trifluoromethyl)-6H-triazolo[4,5-d]pyridazin-7-one is O=c1[nH]nc(C(F)(F)F)c2nnn(Cc3ccccc3Cl)c12.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-4-(trifluoromethyl)-6H-triazolo[4,5-d]pyridazin-7-one?
The InChIKey is OWQQGNXFIDERMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N5O/c13-7-4-2-1-3-6(7)5-21-9-8(17-20-21)10(12(14,15)16)18-19-11(9)22/h1-4H,5H2,(H,19,22).
What are the key properties of 1-[(2-chlorophenyl)methyl]-4-(trifluoromethyl)-6H-triazolo[4,5-d]pyridazin-7-one?
1-[(2-chlorophenyl)methyl]-4-(trifluoromethyl)-6H-triazolo[4,5-d]pyridazin-7-one has a molecular weight of 329.67 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-4-(trifluoromethyl)-6H-triazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 23610255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).