4-bromo-5-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-methylpyridazin-3-one

C12H15BrN4OS — CID 56789095

IUPAC4-bromo-5-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-methylpyridazin-3-one
SMILESCCc1nc(CN(C)c2cnn(C)c(=O)c2Br)cs1
InChIInChI=1S/C12H15BrN4OS/c1-4-10-15-8(7-19-10)6-16(2)9-5-14-17(3)12(18)11(9)13/h5,7H,4,6H2,1-3H3
InChIKeyYJVBHFDEEGNPOB-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.20
Rot. Bonds4

About 4-bromo-5-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-methylpyridazin-3-one

4-bromo-5-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-methylpyridazin-3-one (PubChem CID 56789095) has the molecular formula C12H15BrN4OS and a molecular weight of 343.25 g/mol. Its IUPAC name is 4-bromo-5-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-methylpyridazin-3-one
PubChem CID56789095
Molecular FormulaC12H15BrN4OS
Molecular Weight343.25 g/mol
Exact Mass342.01
IUPAC Name4-bromo-5-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-methylpyridazin-3-one
SMILESCCc1nc(CN(C)c2cnn(C)c(=O)c2Br)cs1
InChIInChI=1S/C12H15BrN4OS/c1-4-10-15-8(7-19-10)6-16(2)9-5-14-17(3)12(18)11(9)13/h5,7H,4,6H2,1-3H3
InChIKeyYJVBHFDEEGNPOB-UHFFFAOYSA-N
XLogP2.20
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-methylpyridazin-3-one (CID 56789095) is 4-bromo-5-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-methylpyridazin-3-one is CCc1nc(CN(C)c2cnn(C)c(=O)c2Br)cs1.
What is the InChIKey of 4-bromo-5-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-methylpyridazin-3-one?
The InChIKey is YJVBHFDEEGNPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4OS/c1-4-10-15-8(7-19-10)6-16(2)9-5-14-17(3)12(18)11(9)13/h5,7H,4,6H2,1-3H3.
What are the key properties of 4-bromo-5-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-methylpyridazin-3-one?
4-bromo-5-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-methylpyridazin-3-one has a molecular weight of 343.25 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 56789095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).