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

C11H10BrF3N4OS — CID 114435018

IUPAC4-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCc1ncc(CNc2cnn(CC(F)(F)F)c(=O)c2Br)s1
InChIInChI=1S/C11H10BrF3N4OS/c1-6-16-2-7(21-6)3-17-8-4-18-19(5-11(13,14)15)10(20)9(8)12/h2,4,17H,3,5H2,1H3
InChIKeyHLFZWIDXTXNVDQ-UHFFFAOYSA-N
MW383.19 g/mol
LogP2.95
Rot. Bonds4

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

4-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114435018) has the molecular formula C11H10BrF3N4OS and a molecular weight of 383.19 g/mol. Its IUPAC name is 4-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114435018
Molecular FormulaC11H10BrF3N4OS
Molecular Weight383.19 g/mol
Exact Mass381.97
IUPAC Name4-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCc1ncc(CNc2cnn(CC(F)(F)F)c(=O)c2Br)s1
InChIInChI=1S/C11H10BrF3N4OS/c1-6-16-2-7(21-6)3-17-8-4-18-19(5-11(13,14)15)10(20)9(8)12/h2,4,17H,3,5H2,1H3
InChIKeyHLFZWIDXTXNVDQ-UHFFFAOYSA-N
XLogP2.95
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114435018) is 4-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is Cc1ncc(CNc2cnn(CC(F)(F)F)c(=O)c2Br)s1.
What is the InChIKey of 4-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is HLFZWIDXTXNVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N4OS/c1-6-16-2-7(21-6)3-17-8-4-18-19(5-11(13,14)15)10(20)9(8)12/h2,4,17H,3,5H2,1H3.
What are the key properties of 4-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 383.19 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114435018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).