4-chloro-2-propan-2-yl-5-(thiolan-3-ylmethylamino)pyridazin-3-one

C12H18ClN3OS — CID 107296696

IUPAC4-chloro-2-propan-2-yl-5-(thiolan-3-ylmethylamino)pyridazin-3-one
SMILESCC(C)n1ncc(NCC2CCSC2)c(Cl)c1=O
InChIInChI=1S/C12H18ClN3OS/c1-8(2)16-12(17)11(13)10(6-15-16)14-5-9-3-4-18-7-9/h6,8-9,14H,3-5,7H2,1-2H3
InChIKeyBZTFNYWNMQYKNF-UHFFFAOYSA-N
MW287.82 g/mol
LogP2.64
Rot. Bonds4

About 4-chloro-2-propan-2-yl-5-(thiolan-3-ylmethylamino)pyridazin-3-one

4-chloro-2-propan-2-yl-5-(thiolan-3-ylmethylamino)pyridazin-3-one (PubChem CID 107296696) has the molecular formula C12H18ClN3OS and a molecular weight of 287.82 g/mol. Its IUPAC name is 4-chloro-2-propan-2-yl-5-(thiolan-3-ylmethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-propan-2-yl-5-(thiolan-3-ylmethylamino)pyridazin-3-one
PubChem CID107296696
Molecular FormulaC12H18ClN3OS
Molecular Weight287.82 g/mol
Exact Mass287.09
IUPAC Name4-chloro-2-propan-2-yl-5-(thiolan-3-ylmethylamino)pyridazin-3-one
SMILESCC(C)n1ncc(NCC2CCSC2)c(Cl)c1=O
InChIInChI=1S/C12H18ClN3OS/c1-8(2)16-12(17)11(13)10(6-15-16)14-5-9-3-4-18-7-9/h6,8-9,14H,3-5,7H2,1-2H3
InChIKeyBZTFNYWNMQYKNF-UHFFFAOYSA-N
XLogP2.64
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.82
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-propan-2-yl-5-(thian-3-ylamino)pyridazin-3-one
CID 114442995
4-chloro-5-[(1-ethylpyrrolidin-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114432598
4-chloro-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 106026687
4-chloro-5-(2-methylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114431553
5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114432150
5-[(2-amino-2-ethylbutyl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114446774
4-chloro-5-(1-cyclopropylbutan-2-ylamino)-2-propan-2-ylpyridazin-3-one
CID 114438367
4-chloro-2-propan-2-yl-5-[2-[(2R)-pyrrolidin-2-yl]ethylamino]pyridazin-3-one
CID 104973090
4-chloro-5-(cyclohexylamino)-2-propan-2-ylpyridazin-3-one
CID 114431188
5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114447233
4-chloro-2-propan-2-yl-5-(2-prop-2-enoxyethylamino)pyridazin-3-one
CID 114264802
4-chloro-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-propan-2-ylpyridazin-3-one
CID 114440791

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-propan-2-yl-5-(thiolan-3-ylmethylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-propan-2-yl-5-(thiolan-3-ylmethylamino)pyridazin-3-one (CID 107296696) is 4-chloro-2-propan-2-yl-5-(thiolan-3-ylmethylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-propan-2-yl-5-(thiolan-3-ylmethylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-propan-2-yl-5-(thiolan-3-ylmethylamino)pyridazin-3-one is CC(C)n1ncc(NCC2CCSC2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-2-propan-2-yl-5-(thiolan-3-ylmethylamino)pyridazin-3-one?
The InChIKey is BZTFNYWNMQYKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3OS/c1-8(2)16-12(17)11(13)10(6-15-16)14-5-9-3-4-18-7-9/h6,8-9,14H,3-5,7H2,1-2H3.
What are the key properties of 4-chloro-2-propan-2-yl-5-(thiolan-3-ylmethylamino)pyridazin-3-one?
4-chloro-2-propan-2-yl-5-(thiolan-3-ylmethylamino)pyridazin-3-one has a molecular weight of 287.82 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-propan-2-yl-5-(thiolan-3-ylmethylamino)pyridazin-3-one is sourced from PubChem (CID 107296696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).