1-[3-(3-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-(1,3-thiazol-2-yl)ethanone

C17H13N5O3S2 — CID 158562166

IUPAC1-[3-(3-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-(1,3-thiazol-2-yl)ethanone
SMILESCS(=O)(=O)c1cccc(-c2nnc3ccc(C(=O)Cc4nccs4)nn23)c1
InChIInChI=1S/C17H13N5O3S2/c1-27(24,25)12-4-2-3-11(9-12)17-20-19-15-6-5-13(21-22(15)17)14(23)10-16-18-7-8-26-16/h2-9H,10H2,1H3
InChIKeyHRABTLFSWJATBT-UHFFFAOYSA-N
MW399.46 g/mol
LogP2.08
Rot. Bonds5

About 1-[3-(3-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-(1,3-thiazol-2-yl)ethanone

1-[3-(3-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-(1,3-thiazol-2-yl)ethanone (PubChem CID 158562166) has the molecular formula C17H13N5O3S2 and a molecular weight of 399.46 g/mol. Its IUPAC name is 1-[3-(3-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-(1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[3-(3-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-(1,3-thiazol-2-yl)ethanone
PubChem CID158562166
Molecular FormulaC17H13N5O3S2
Molecular Weight399.46 g/mol
Exact Mass399.05
IUPAC Name1-[3-(3-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-(1,3-thiazol-2-yl)ethanone
SMILESCS(=O)(=O)c1cccc(-c2nnc3ccc(C(=O)Cc4nccs4)nn23)c1
InChIInChI=1S/C17H13N5O3S2/c1-27(24,25)12-4-2-3-11(9-12)17-20-19-15-6-5-13(21-22(15)17)14(23)10-16-18-7-8-26-16/h2-9H,10H2,1H3
InChIKeyHRABTLFSWJATBT-UHFFFAOYSA-N
XLogP2.08
TPSA107.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(1-methylpyrazol-3-yl)-2-(1,3-thiazol-2-yl)ethanone
CID 79825110
N-methyl-3-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133412957
1-(4-methyl-2-pyridinyl)-2-(1,3-thiazol-2-yl)ethanone
CID 79823558
N,N-diethyl-2-[3-(1,3-thiazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]acetamide
CID 90009278
2-(3-methylsulfonylphenyl)thiophene
CID 141164326
[4-ethyl-5-(3-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396642
4-(3-methylsulfonylphenyl)pyridine-2-carboxylic acid
CID 53224214
1-(3-methylsulfonylphenyl)-2-(1,3-thiazol-2-yl)ethanamine
CID 105015051
2-[6-(3-methylsulfonylphenyl)imidazo[1,2-a]pyridin-2-yl]acetamide
CID 91587206
2-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]acetic acid
CID 66043770
3-methyl-N-(1,3-thiazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
CID 146079000
1-(2-chloro-3-methylphenyl)-2-(1,3-thiazol-2-yl)ethanone
CID 115786506

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-(1,3-thiazol-2-yl)ethanone?
The IUPAC name of 1-[3-(3-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-(1,3-thiazol-2-yl)ethanone (CID 158562166) is 1-[3-(3-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-(1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 1-[3-(3-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-(1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 1-[3-(3-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-(1,3-thiazol-2-yl)ethanone is CS(=O)(=O)c1cccc(-c2nnc3ccc(C(=O)Cc4nccs4)nn23)c1.
What is the InChIKey of 1-[3-(3-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-(1,3-thiazol-2-yl)ethanone?
The InChIKey is HRABTLFSWJATBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3S2/c1-27(24,25)12-4-2-3-11(9-12)17-20-19-15-6-5-13(21-22(15)17)14(23)10-16-18-7-8-26-16/h2-9H,10H2,1H3.
What are the key properties of 1-[3-(3-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-(1,3-thiazol-2-yl)ethanone?
1-[3-(3-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-(1,3-thiazol-2-yl)ethanone has a molecular weight of 399.46 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-(1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 158562166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).