2-[(5-bromothiophen-3-yl)methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one

C11H8BrN5OS — CID 51083238

IUPAC2-[(5-bromothiophen-3-yl)methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
SMILESO=c1ccc(-n2cncn2)nn1Cc1csc(Br)c1
InChIInChI=1S/C11H8BrN5OS/c12-9-3-8(5-19-9)4-16-11(18)2-1-10(15-16)17-7-13-6-14-17/h1-3,5-7H,4H2
InChIKeyFHAFTFNUAPXCDK-UHFFFAOYSA-N
MW338.19 g/mol
LogP1.70
Rot. Bonds3

About 2-[(5-bromothiophen-3-yl)methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one

2-[(5-bromothiophen-3-yl)methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one (PubChem CID 51083238) has the molecular formula C11H8BrN5OS and a molecular weight of 338.19 g/mol. Its IUPAC name is 2-[(5-bromothiophen-3-yl)methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[(5-bromothiophen-3-yl)methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
PubChem CID51083238
Molecular FormulaC11H8BrN5OS
Molecular Weight338.19 g/mol
Exact Mass336.96
IUPAC Name2-[(5-bromothiophen-3-yl)methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
SMILESO=c1ccc(-n2cncn2)nn1Cc1csc(Br)c1
InChIInChI=1S/C11H8BrN5OS/c12-9-3-8(5-19-9)4-16-11(18)2-1-10(15-16)17-7-13-6-14-17/h1-3,5-7H,4H2
InChIKeyFHAFTFNUAPXCDK-UHFFFAOYSA-N
XLogP1.70
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-3-yl)methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
The IUPAC name of 2-[(5-bromothiophen-3-yl)methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one (CID 51083238) is 2-[(5-bromothiophen-3-yl)methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-[(5-bromothiophen-3-yl)methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
The canonical SMILES for 2-[(5-bromothiophen-3-yl)methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one is O=c1ccc(-n2cncn2)nn1Cc1csc(Br)c1.
What is the InChIKey of 2-[(5-bromothiophen-3-yl)methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
The InChIKey is FHAFTFNUAPXCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN5OS/c12-9-3-8(5-19-9)4-16-11(18)2-1-10(15-16)17-7-13-6-14-17/h1-3,5-7H,4H2.
What are the key properties of 2-[(5-bromothiophen-3-yl)methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
2-[(5-bromothiophen-3-yl)methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one has a molecular weight of 338.19 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-3-yl)methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one is sourced from PubChem (CID 51083238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).