4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one

C11H18ClN3OS — CID 95968536

IUPAC4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one
SMILESCCSC[C@@H](C)N(C)c1cnn(C)c(=O)c1Cl
InChIInChI=1S/C11H18ClN3OS/c1-5-17-7-8(2)14(3)9-6-13-15(4)11(16)10(9)12/h6,8H,5,7H2,1-4H3/t8-/m1/s1
InChIKeyLRRHWNCFYAWMEJ-MRVPVSSYSA-N
MW275.81 g/mol
LogP2.01
Rot. Bonds5

About 4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one

4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one (PubChem CID 95968536) has the molecular formula C11H18ClN3OS and a molecular weight of 275.81 g/mol. Its IUPAC name is 4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one
PubChem CID95968536
Molecular FormulaC11H18ClN3OS
Molecular Weight275.81 g/mol
Exact Mass275.09
IUPAC Name4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one
SMILESCCSC[C@@H](C)N(C)c1cnn(C)c(=O)c1Cl
InChIInChI=1S/C11H18ClN3OS/c1-5-17-7-8(2)14(3)9-6-13-15(4)11(16)10(9)12/h6,8H,5,7H2,1-4H3/t8-/m1/s1
InChIKeyLRRHWNCFYAWMEJ-MRVPVSSYSA-N
XLogP2.01
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.81
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one (CID 95968536) is 4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one is CCSC[C@@H](C)N(C)c1cnn(C)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one?
The InChIKey is LRRHWNCFYAWMEJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H18ClN3OS/c1-5-17-7-8(2)14(3)9-6-13-15(4)11(16)10(9)12/h6,8H,5,7H2,1-4H3/t8-/m1/s1.
What are the key properties of 4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one?
4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one has a molecular weight of 275.81 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 95968536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).