2-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide

C13H10ClN5OS — CID 7217440

IUPAC2-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc2ccc(-c3ccc(Cl)cc3)nn12
InChIInChI=1S/C13H10ClN5OS/c14-9-3-1-8(2-4-9)10-5-6-12-16-17-13(19(12)18-10)21-7-11(15)20/h1-6H,7H2,(H2,15,20)
InChIKeyQTAWNOIOONHQPC-UHFFFAOYSA-N
MW319.78 g/mol
LogP2.02
Rot. Bonds4

About 2-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide

2-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide (PubChem CID 7217440) has the molecular formula C13H10ClN5OS and a molecular weight of 319.78 g/mol. Its IUPAC name is 2-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
PubChem CID7217440
Molecular FormulaC13H10ClN5OS
Molecular Weight319.78 g/mol
Exact Mass319.03
IUPAC Name2-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc2ccc(-c3ccc(Cl)cc3)nn12
InChIInChI=1S/C13H10ClN5OS/c14-9-3-1-8(2-4-9)10-5-6-12-16-17-13(19(12)18-10)21-7-11(15)20/h1-6H,7H2,(H2,15,20)
InChIKeyQTAWNOIOONHQPC-UHFFFAOYSA-N
XLogP2.02
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.78
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 4641315
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CID 25021112
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CID 7217510
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CID 16955491
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CID 2079468
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CID 3511068
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CID 4077165
CID 4077165

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide (CID 7217440) is 2-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide is NC(=O)CSc1nnc2ccc(-c3ccc(Cl)cc3)nn12.
What is the InChIKey of 2-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
The InChIKey is QTAWNOIOONHQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5OS/c14-9-3-1-8(2-4-9)10-5-6-12-16-17-13(19(12)18-10)21-7-11(15)20/h1-6H,7H2,(H2,15,20).
What are the key properties of 2-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
2-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide has a molecular weight of 319.78 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7217440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).