3-[4-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one

C12H11N5O — CID 14099434

IUPAC3-[4-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(c2ccc(-n3cnnc3)cc2)=NN1
InChIInChI=1S/C12H11N5O/c18-12-6-5-11(15-16-12)9-1-3-10(4-2-9)17-7-13-14-8-17/h1-4,7-8H,5-6H2,(H,16,18)
InChIKeyFAZBWSPQQJYSJM-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.88
Rot. Bonds2

About 3-[4-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one

3-[4-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 14099434) has the molecular formula C12H11N5O and a molecular weight of 241.25 g/mol. Its IUPAC name is 3-[4-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID14099434
Molecular FormulaC12H11N5O
Molecular Weight241.25 g/mol
Exact Mass241.10
IUPAC Name3-[4-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(c2ccc(-n3cnnc3)cc2)=NN1
InChIInChI=1S/C12H11N5O/c18-12-6-5-11(15-16-12)9-1-3-10(4-2-9)17-7-13-14-8-17/h1-4,7-8H,5-6H2,(H,16,18)
InChIKeyFAZBWSPQQJYSJM-UHFFFAOYSA-N
XLogP0.88
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 14099434) is 3-[4-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one is O=C1CCC(c2ccc(-n3cnnc3)cc2)=NN1.
What is the InChIKey of 3-[4-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is FAZBWSPQQJYSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O/c18-12-6-5-11(15-16-12)9-1-3-10(4-2-9)17-7-13-14-8-17/h1-4,7-8H,5-6H2,(H,16,18).
What are the key properties of 3-[4-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[4-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 241.25 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,2,4-triazol-4-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 14099434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).