5-chloro-4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyridazin-6-one

C12H5Cl3FN5O — CID 172555198

IUPAC5-chloro-4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(-c2c(-n3cc(Cl)nn3)ccc(Cl)c2F)c1Cl
InChIInChI=1S/C12H5Cl3FN5O/c13-6-1-2-7(21-4-8(14)18-20-21)9(11(6)16)5-3-17-19-12(22)10(5)15/h1-4H,(H,19,22)
InChIKeyPJQWAKHGWKKIJH-UHFFFAOYSA-N
MW360.56 g/mol
LogP3.12
Rot. Bonds2

About 5-chloro-4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyridazin-6-one

5-chloro-4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyridazin-6-one (PubChem CID 172555198) has the molecular formula C12H5Cl3FN5O and a molecular weight of 360.56 g/mol. Its IUPAC name is 5-chloro-4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyridazin-6-one
PubChem CID172555198
Molecular FormulaC12H5Cl3FN5O
Molecular Weight360.56 g/mol
Exact Mass358.95
IUPAC Name5-chloro-4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(-c2c(-n3cc(Cl)nn3)ccc(Cl)c2F)c1Cl
InChIInChI=1S/C12H5Cl3FN5O/c13-6-1-2-7(21-4-8(14)18-20-21)9(11(6)16)5-3-17-19-12(22)10(5)15/h1-4H,(H,19,22)
InChIKeyPJQWAKHGWKKIJH-UHFFFAOYSA-N
XLogP3.12
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.56
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyridazin-6-one (CID 172555198) is 5-chloro-4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyridazin-6-one is O=c1[nH]ncc(-c2c(-n3cc(Cl)nn3)ccc(Cl)c2F)c1Cl.
What is the InChIKey of 5-chloro-4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyridazin-6-one?
The InChIKey is PJQWAKHGWKKIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl3FN5O/c13-6-1-2-7(21-4-8(14)18-20-21)9(11(6)16)5-3-17-19-12(22)10(5)15/h1-4H,(H,19,22).
What are the key properties of 5-chloro-4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyridazin-6-one?
5-chloro-4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyridazin-6-one has a molecular weight of 360.56 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyridazin-6-one is sourced from PubChem (CID 172555198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).