4-chloro-2-(2,4-difluorophenyl)-5-(3-methylsulfanylpropylamino)pyridazin-3-one

C14H14ClF2N3OS — CID 133305011

IUPAC4-chloro-2-(2,4-difluorophenyl)-5-(3-methylsulfanylpropylamino)pyridazin-3-one
SMILESCSCCCNc1cnn(-c2ccc(F)cc2F)c(=O)c1Cl
InChIInChI=1S/C14H14ClF2N3OS/c1-22-6-2-5-18-11-8-19-20(14(21)13(11)15)12-4-3-9(16)7-10(12)17/h3-4,7-8,18H,2,5-6H2,1H3
InChIKeyIHUGUFBQMQHIBR-UHFFFAOYSA-N
MW345.80 g/mol
LogP3.33
Rot. Bonds6

About 4-chloro-2-(2,4-difluorophenyl)-5-(3-methylsulfanylpropylamino)pyridazin-3-one

4-chloro-2-(2,4-difluorophenyl)-5-(3-methylsulfanylpropylamino)pyridazin-3-one (PubChem CID 133305011) has the molecular formula C14H14ClF2N3OS and a molecular weight of 345.80 g/mol. Its IUPAC name is 4-chloro-2-(2,4-difluorophenyl)-5-(3-methylsulfanylpropylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(2,4-difluorophenyl)-5-(3-methylsulfanylpropylamino)pyridazin-3-one
PubChem CID133305011
Molecular FormulaC14H14ClF2N3OS
Molecular Weight345.80 g/mol
Exact Mass345.05
IUPAC Name4-chloro-2-(2,4-difluorophenyl)-5-(3-methylsulfanylpropylamino)pyridazin-3-one
SMILESCSCCCNc1cnn(-c2ccc(F)cc2F)c(=O)c1Cl
InChIInChI=1S/C14H14ClF2N3OS/c1-22-6-2-5-18-11-8-19-20(14(21)13(11)15)12-4-3-9(16)7-10(12)17/h3-4,7-8,18H,2,5-6H2,1H3
InChIKeyIHUGUFBQMQHIBR-UHFFFAOYSA-N
XLogP3.33
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,4-difluorophenyl)-5-(3-methylsulfanylpropylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-(2,4-difluorophenyl)-5-(3-methylsulfanylpropylamino)pyridazin-3-one (CID 133305011) is 4-chloro-2-(2,4-difluorophenyl)-5-(3-methylsulfanylpropylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(2,4-difluorophenyl)-5-(3-methylsulfanylpropylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(2,4-difluorophenyl)-5-(3-methylsulfanylpropylamino)pyridazin-3-one is CSCCCNc1cnn(-c2ccc(F)cc2F)c(=O)c1Cl.
What is the InChIKey of 4-chloro-2-(2,4-difluorophenyl)-5-(3-methylsulfanylpropylamino)pyridazin-3-one?
The InChIKey is IHUGUFBQMQHIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2N3OS/c1-22-6-2-5-18-11-8-19-20(14(21)13(11)15)12-4-3-9(16)7-10(12)17/h3-4,7-8,18H,2,5-6H2,1H3.
What are the key properties of 4-chloro-2-(2,4-difluorophenyl)-5-(3-methylsulfanylpropylamino)pyridazin-3-one?
4-chloro-2-(2,4-difluorophenyl)-5-(3-methylsulfanylpropylamino)pyridazin-3-one has a molecular weight of 345.80 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,4-difluorophenyl)-5-(3-methylsulfanylpropylamino)pyridazin-3-one is sourced from PubChem (CID 133305011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).