4-bromo-5-[(5-ethylthiophen-2-yl)methylamino]-2-methylpyridazin-3-one

C12H14BrN3OS — CID 113235061

IUPAC4-bromo-5-[(5-ethylthiophen-2-yl)methylamino]-2-methylpyridazin-3-one
SMILESCCc1ccc(CNc2cnn(C)c(=O)c2Br)s1
InChIInChI=1S/C12H14BrN3OS/c1-3-8-4-5-9(18-8)6-14-10-7-15-16(2)12(17)11(10)13/h4-5,7,14H,3,6H2,1-2H3
InChIKeyMOYZKHXNXUXNIT-UHFFFAOYSA-N
MW328.24 g/mol
LogP2.78
Rot. Bonds4

About 4-bromo-5-[(5-ethylthiophen-2-yl)methylamino]-2-methylpyridazin-3-one

4-bromo-5-[(5-ethylthiophen-2-yl)methylamino]-2-methylpyridazin-3-one (PubChem CID 113235061) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is 4-bromo-5-[(5-ethylthiophen-2-yl)methylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(5-ethylthiophen-2-yl)methylamino]-2-methylpyridazin-3-one
PubChem CID113235061
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC Name4-bromo-5-[(5-ethylthiophen-2-yl)methylamino]-2-methylpyridazin-3-one
SMILESCCc1ccc(CNc2cnn(C)c(=O)c2Br)s1
InChIInChI=1S/C12H14BrN3OS/c1-3-8-4-5-9(18-8)6-14-10-7-15-16(2)12(17)11(10)13/h4-5,7,14H,3,6H2,1-2H3
InChIKeyMOYZKHXNXUXNIT-UHFFFAOYSA-N
XLogP2.78
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-[(5-chlorothiophen-2-yl)methylamino]-2-methylpyridazin-3-one
CID 113235057
4-bromo-2-ethyl-5-[(5-ethylthiophen-2-yl)methylamino]pyridazin-3-one
CID 106013419
4-bromo-5-[(3-ethyl-2-pyridinyl)methylamino]-2-methylpyridazin-3-one
CID 114440933
4-bromo-2-ethyl-5-[(5-methylthiophen-2-yl)methylamino]pyridazin-3-one
CID 114436760
4-bromo-2-methyl-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 115624125
4-bromo-2-methyl-5-[(4-methylthiophen-3-yl)methylamino]pyridazin-3-one
CID 114440266
4-bromo-2-methyl-5-(1H-pyrazol-5-ylmethylamino)pyridazin-3-one
CID 84583923
4-bromo-2-methyl-5-[(4-propan-2-yloxyphenyl)methylamino]pyridazin-3-one
CID 133303288
4-bromo-2-methyl-5-(2H-tetrazol-5-ylmethylamino)pyridazin-3-one
CID 115624220
4-bromo-2-methyl-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]pyridazin-3-one
CID 113243855
4-bromo-2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]pyridazin-3-one
CID 115624005
4-bromo-5-[[2-(ethoxymethyl)phenyl]methylamino]-2-methylpyridazin-3-one
CID 115624032

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(5-ethylthiophen-2-yl)methylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(5-ethylthiophen-2-yl)methylamino]-2-methylpyridazin-3-one (CID 113235061) is 4-bromo-5-[(5-ethylthiophen-2-yl)methylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(5-ethylthiophen-2-yl)methylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(5-ethylthiophen-2-yl)methylamino]-2-methylpyridazin-3-one is CCc1ccc(CNc2cnn(C)c(=O)c2Br)s1.
What is the InChIKey of 4-bromo-5-[(5-ethylthiophen-2-yl)methylamino]-2-methylpyridazin-3-one?
The InChIKey is MOYZKHXNXUXNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c1-3-8-4-5-9(18-8)6-14-10-7-15-16(2)12(17)11(10)13/h4-5,7,14H,3,6H2,1-2H3.
What are the key properties of 4-bromo-5-[(5-ethylthiophen-2-yl)methylamino]-2-methylpyridazin-3-one?
4-bromo-5-[(5-ethylthiophen-2-yl)methylamino]-2-methylpyridazin-3-one has a molecular weight of 328.24 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(5-ethylthiophen-2-yl)methylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 113235061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).