2-tert-butyl-4-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyridazin-3-one

C10H12ClN5OS — CID 9497450

IUPAC2-tert-butyl-4-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyridazin-3-one
SMILESCC(C)(C)n1ncc(Sc2ncn[nH]2)c(Cl)c1=O
InChIInChI=1S/C10H12ClN5OS/c1-10(2,3)16-8(17)7(11)6(4-14-16)18-9-12-5-13-15-9/h4-5H,1-3H3,(H,12,13,15)
InChIKeyIPOYHBKPDVHLFL-UHFFFAOYSA-N
MW285.76 g/mol
LogP1.92
Rot. Bonds2

About 2-tert-butyl-4-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyridazin-3-one

2-tert-butyl-4-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyridazin-3-one (PubChem CID 9497450) has the molecular formula C10H12ClN5OS and a molecular weight of 285.76 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyridazin-3-one
PubChem CID9497450
Molecular FormulaC10H12ClN5OS
Molecular Weight285.76 g/mol
Exact Mass285.05
IUPAC Name2-tert-butyl-4-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyridazin-3-one
SMILESCC(C)(C)n1ncc(Sc2ncn[nH]2)c(Cl)c1=O
InChIInChI=1S/C10H12ClN5OS/c1-10(2,3)16-8(17)7(11)6(4-14-16)18-9-12-5-13-15-9/h4-5H,1-3H3,(H,12,13,15)
InChIKeyIPOYHBKPDVHLFL-UHFFFAOYSA-N
XLogP1.92
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.76
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-tert-butyl-4-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyridazin-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

Related Compounds

2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one
CID 54686946
2-tert-butyl-4-chloro-5-(2-phenylethylsulfanyl)pyridazin-3-one
CID 22358119
2-tert-butyl-4-chloro-5-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one
CID 66547815
2-tert-butyl-4-chloro-5-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridazin-3-one
CID 66547482
2-tert-butyl-4-chloro-5-(naphthalen-1-ylmethylsulfanyl)pyridazin-3-one
CID 22358176
4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]benzamide
CID 168873537
5-[(4-but-2-enoxyphenyl)methylsulfanyl]-2-tert-butyl-4-chloropyridazin-3-one
CID 56620181
5-(2-chloro-3-fluorophenyl)sulfanyl-1H-1,2,4-triazole
CID 141410483
2-tert-butyl-4-chloro-5-pyrrolidin-1-ylpyridazin-3-one
CID 71937201
2-tert-butyl-4-chloro-5-[[4-[(Z)-2-chloro-1-(4-chlorophenyl)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one
CID 19807199
5-(azocan-1-yl)-2-tert-butyl-4-chloropyridazin-3-one
CID 56800506
2-tert-butyl-4-chloro-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridazin-3-one
CID 10938510

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyridazin-3-one (CID 9497450) is 2-tert-butyl-4-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyridazin-3-one is CC(C)(C)n1ncc(Sc2ncn[nH]2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyridazin-3-one?
The InChIKey is IPOYHBKPDVHLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5OS/c1-10(2,3)16-8(17)7(11)6(4-14-16)18-9-12-5-13-15-9/h4-5H,1-3H3,(H,12,13,15).
What are the key properties of 2-tert-butyl-4-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyridazin-3-one?
2-tert-butyl-4-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyridazin-3-one has a molecular weight of 285.76 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyridazin-3-one is sourced from PubChem (CID 9497450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).