2-tert-butyl-4-chloro-5-[(4-phenylphenyl)methylsulfanyl]pyridazin-3-one

C21H21ClN2OS — CID 13469257

IUPAC2-tert-butyl-4-chloro-5-[(4-phenylphenyl)methylsulfanyl]pyridazin-3-one
SMILESCC(C)(C)n1ncc(SCc2ccc(-c3ccccc3)cc2)c(Cl)c1=O
InChIInChI=1S/C21H21ClN2OS/c1-21(2,3)24-20(25)19(22)18(13-23-24)26-14-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-13H,14H2,1-3H3
InChIKeyZVERMZXXMMXIDP-UHFFFAOYSA-N
MW384.93 g/mol
LogP5.61
Rot. Bonds4

About 2-tert-butyl-4-chloro-5-[(4-phenylphenyl)methylsulfanyl]pyridazin-3-one

2-tert-butyl-4-chloro-5-[(4-phenylphenyl)methylsulfanyl]pyridazin-3-one (PubChem CID 13469257) has the molecular formula C21H21ClN2OS and a molecular weight of 384.93 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[(4-phenylphenyl)methylsulfanyl]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[(4-phenylphenyl)methylsulfanyl]pyridazin-3-one
PubChem CID13469257
Molecular FormulaC21H21ClN2OS
Molecular Weight384.93 g/mol
Exact Mass384.11
IUPAC Name2-tert-butyl-4-chloro-5-[(4-phenylphenyl)methylsulfanyl]pyridazin-3-one
SMILESCC(C)(C)n1ncc(SCc2ccc(-c3ccccc3)cc2)c(Cl)c1=O
InChIInChI=1S/C21H21ClN2OS/c1-21(2,3)24-20(25)19(22)18(13-23-24)26-14-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-13H,14H2,1-3H3
InChIKeyZVERMZXXMMXIDP-UHFFFAOYSA-N
XLogP5.61
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.93
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[(4-phenylphenyl)methylsulfanyl]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[(4-phenylphenyl)methylsulfanyl]pyridazin-3-one (CID 13469257) is 2-tert-butyl-4-chloro-5-[(4-phenylphenyl)methylsulfanyl]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[(4-phenylphenyl)methylsulfanyl]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[(4-phenylphenyl)methylsulfanyl]pyridazin-3-one is CC(C)(C)n1ncc(SCc2ccc(-c3ccccc3)cc2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[(4-phenylphenyl)methylsulfanyl]pyridazin-3-one?
The InChIKey is ZVERMZXXMMXIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2OS/c1-21(2,3)24-20(25)19(22)18(13-23-24)26-14-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-13H,14H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[(4-phenylphenyl)methylsulfanyl]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[(4-phenylphenyl)methylsulfanyl]pyridazin-3-one has a molecular weight of 384.93 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[(4-phenylphenyl)methylsulfanyl]pyridazin-3-one is sourced from PubChem (CID 13469257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).