4-chloro-5-[[4-(3-fluoropropyl)phenyl]methylsulfanyl]-2-methylpyridazin-3-one

C15H16ClFN2OS — CID 59678673

IUPAC4-chloro-5-[[4-(3-fluoropropyl)phenyl]methylsulfanyl]-2-methylpyridazin-3-one
SMILESCn1ncc(SCc2ccc(CCCF)cc2)c(Cl)c1=O
InChIInChI=1S/C15H16ClFN2OS/c1-19-15(20)14(16)13(9-18-19)21-10-12-6-4-11(5-7-12)3-2-8-17/h4-7,9H,2-3,8,10H2,1H3
InChIKeyULEFVSCEBHSVQR-UHFFFAOYSA-N
MW326.82 g/mol
LogP3.63
Rot. Bonds6

About 4-chloro-5-[[4-(3-fluoropropyl)phenyl]methylsulfanyl]-2-methylpyridazin-3-one

4-chloro-5-[[4-(3-fluoropropyl)phenyl]methylsulfanyl]-2-methylpyridazin-3-one (PubChem CID 59678673) has the molecular formula C15H16ClFN2OS and a molecular weight of 326.82 g/mol. Its IUPAC name is 4-chloro-5-[[4-(3-fluoropropyl)phenyl]methylsulfanyl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[4-(3-fluoropropyl)phenyl]methylsulfanyl]-2-methylpyridazin-3-one
PubChem CID59678673
Molecular FormulaC15H16ClFN2OS
Molecular Weight326.82 g/mol
Exact Mass326.07
IUPAC Name4-chloro-5-[[4-(3-fluoropropyl)phenyl]methylsulfanyl]-2-methylpyridazin-3-one
SMILESCn1ncc(SCc2ccc(CCCF)cc2)c(Cl)c1=O
InChIInChI=1S/C15H16ClFN2OS/c1-19-15(20)14(16)13(9-18-19)21-10-12-6-4-11(5-7-12)3-2-8-17/h4-7,9H,2-3,8,10H2,1H3
InChIKeyULEFVSCEBHSVQR-UHFFFAOYSA-N
XLogP3.63
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-chloro-5-[[4-(3-fluoropropyl)phenyl]methylsulfanyl]-2-methylpyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[4-(3-fluoropropyl)phenyl]methylsulfanyl]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[[4-(3-fluoropropyl)phenyl]methylsulfanyl]-2-methylpyridazin-3-one (CID 59678673) is 4-chloro-5-[[4-(3-fluoropropyl)phenyl]methylsulfanyl]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[4-(3-fluoropropyl)phenyl]methylsulfanyl]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[4-(3-fluoropropyl)phenyl]methylsulfanyl]-2-methylpyridazin-3-one is Cn1ncc(SCc2ccc(CCCF)cc2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[[4-(3-fluoropropyl)phenyl]methylsulfanyl]-2-methylpyridazin-3-one?
The InChIKey is ULEFVSCEBHSVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2OS/c1-19-15(20)14(16)13(9-18-19)21-10-12-6-4-11(5-7-12)3-2-8-17/h4-7,9H,2-3,8,10H2,1H3.
What are the key properties of 4-chloro-5-[[4-(3-fluoropropyl)phenyl]methylsulfanyl]-2-methylpyridazin-3-one?
4-chloro-5-[[4-(3-fluoropropyl)phenyl]methylsulfanyl]-2-methylpyridazin-3-one has a molecular weight of 326.82 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[4-(3-fluoropropyl)phenyl]methylsulfanyl]-2-methylpyridazin-3-one is sourced from PubChem (CID 59678673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).