1-[(2-fluorophenyl)methyl]-4-propan-2-yl-6H-triazolo[4,5-d]pyridazin-7-one

C14H14FN5O — CID 23610253

IUPAC1-[(2-fluorophenyl)methyl]-4-propan-2-yl-6H-triazolo[4,5-d]pyridazin-7-one
SMILESCC(C)c1n[nH]c(=O)c2c1nnn2Cc1ccccc1F
InChIInChI=1S/C14H14FN5O/c1-8(2)11-12-13(14(21)18-16-11)20(19-17-12)7-9-5-3-4-6-10(9)15/h3-6,8H,7H2,1-2H3,(H,18,21)
InChIKeyZTKXKBRPGNFPFW-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.83
Rot. Bonds3

About 1-[(2-fluorophenyl)methyl]-4-propan-2-yl-6H-triazolo[4,5-d]pyridazin-7-one

1-[(2-fluorophenyl)methyl]-4-propan-2-yl-6H-triazolo[4,5-d]pyridazin-7-one (PubChem CID 23610253) has the molecular formula C14H14FN5O and a molecular weight of 287.30 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-4-propan-2-yl-6H-triazolo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-4-propan-2-yl-6H-triazolo[4,5-d]pyridazin-7-one
PubChem CID23610253
Molecular FormulaC14H14FN5O
Molecular Weight287.30 g/mol
Exact Mass287.12
IUPAC Name1-[(2-fluorophenyl)methyl]-4-propan-2-yl-6H-triazolo[4,5-d]pyridazin-7-one
SMILESCC(C)c1n[nH]c(=O)c2c1nnn2Cc1ccccc1F
InChIInChI=1S/C14H14FN5O/c1-8(2)11-12-13(14(21)18-16-11)20(19-17-12)7-9-5-3-4-6-10(9)15/h3-6,8H,7H2,1-2H3,(H,18,21)
InChIKeyZTKXKBRPGNFPFW-UHFFFAOYSA-N
XLogP1.83
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-4-propan-2-yl-6H-triazolo[4,5-d]pyridazin-7-one?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-4-propan-2-yl-6H-triazolo[4,5-d]pyridazin-7-one (CID 23610253) is 1-[(2-fluorophenyl)methyl]-4-propan-2-yl-6H-triazolo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-4-propan-2-yl-6H-triazolo[4,5-d]pyridazin-7-one?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-4-propan-2-yl-6H-triazolo[4,5-d]pyridazin-7-one is CC(C)c1n[nH]c(=O)c2c1nnn2Cc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-4-propan-2-yl-6H-triazolo[4,5-d]pyridazin-7-one?
The InChIKey is ZTKXKBRPGNFPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5O/c1-8(2)11-12-13(14(21)18-16-11)20(19-17-12)7-9-5-3-4-6-10(9)15/h3-6,8H,7H2,1-2H3,(H,18,21).
What are the key properties of 1-[(2-fluorophenyl)methyl]-4-propan-2-yl-6H-triazolo[4,5-d]pyridazin-7-one?
1-[(2-fluorophenyl)methyl]-4-propan-2-yl-6H-triazolo[4,5-d]pyridazin-7-one has a molecular weight of 287.30 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-4-propan-2-yl-6H-triazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 23610253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).