4-chloro-2-methyl-5-[[4-(3-tritiosulfanyloxypropyl)phenyl]methylsulfanyl]pyridazin-3-one

C15H17ClN2O2S2 — CID 59722258

IUPAC4-chloro-2-methyl-5-[[4-(3-tritiosulfanyloxypropyl)phenyl]methylsulfanyl]pyridazin-3-one
SMILES[3H]SOCCCc1ccc(CSc2cnn(C)c(=O)c2Cl)cc1
InChIInChI=1S/C15H17ClN2O2S2/c1-18-15(19)14(16)13(9-17-18)22-10-12-6-4-11(5-7-12)3-2-8-20-21/h4-7,9,21H,2-3,8,10H2,1H3/i/hT
InChIKeyQZIRPCNOABLGFZ-MNYXATJNSA-N
MW358.91 g/mol
LogP3.52
Rot. Bonds8

About 4-chloro-2-methyl-5-[[4-(3-tritiosulfanyloxypropyl)phenyl]methylsulfanyl]pyridazin-3-one

4-chloro-2-methyl-5-[[4-(3-tritiosulfanyloxypropyl)phenyl]methylsulfanyl]pyridazin-3-one (PubChem CID 59722258) has the molecular formula C15H17ClN2O2S2 and a molecular weight of 358.91 g/mol. Its IUPAC name is 4-chloro-2-methyl-5-[[4-(3-tritiosulfanyloxypropyl)phenyl]methylsulfanyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-methyl-5-[[4-(3-tritiosulfanyloxypropyl)phenyl]methylsulfanyl]pyridazin-3-one
PubChem CID59722258
Molecular FormulaC15H17ClN2O2S2
Molecular Weight358.91 g/mol
Exact Mass358.05
IUPAC Name4-chloro-2-methyl-5-[[4-(3-tritiosulfanyloxypropyl)phenyl]methylsulfanyl]pyridazin-3-one
SMILES[3H]SOCCCc1ccc(CSc2cnn(C)c(=O)c2Cl)cc1
InChIInChI=1S/C15H17ClN2O2S2/c1-18-15(19)14(16)13(9-17-18)22-10-12-6-4-11(5-7-12)3-2-8-20-21/h4-7,9,21H,2-3,8,10H2,1H3/i/hT
InChIKeyQZIRPCNOABLGFZ-MNYXATJNSA-N
XLogP3.52
TPSA44.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.91
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-5-[[4-(3-tritiosulfanyloxypropyl)phenyl]methylsulfanyl]pyridazin-3-one?
The IUPAC name of 4-chloro-2-methyl-5-[[4-(3-tritiosulfanyloxypropyl)phenyl]methylsulfanyl]pyridazin-3-one (CID 59722258) is 4-chloro-2-methyl-5-[[4-(3-tritiosulfanyloxypropyl)phenyl]methylsulfanyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-methyl-5-[[4-(3-tritiosulfanyloxypropyl)phenyl]methylsulfanyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-methyl-5-[[4-(3-tritiosulfanyloxypropyl)phenyl]methylsulfanyl]pyridazin-3-one is [3H]SOCCCc1ccc(CSc2cnn(C)c(=O)c2Cl)cc1.
What is the InChIKey of 4-chloro-2-methyl-5-[[4-(3-tritiosulfanyloxypropyl)phenyl]methylsulfanyl]pyridazin-3-one?
The InChIKey is QZIRPCNOABLGFZ-MNYXATJNSA-N. The full InChI is InChI=1S/C15H17ClN2O2S2/c1-18-15(19)14(16)13(9-17-18)22-10-12-6-4-11(5-7-12)3-2-8-20-21/h4-7,9,21H,2-3,8,10H2,1H3/i/hT.
What are the key properties of 4-chloro-2-methyl-5-[[4-(3-tritiosulfanyloxypropyl)phenyl]methylsulfanyl]pyridazin-3-one?
4-chloro-2-methyl-5-[[4-(3-tritiosulfanyloxypropyl)phenyl]methylsulfanyl]pyridazin-3-one has a molecular weight of 358.91 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-5-[[4-(3-tritiosulfanyloxypropyl)phenyl]methylsulfanyl]pyridazin-3-one is sourced from PubChem (CID 59722258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).