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

C14H13N5O2S — CID 7217445

IUPAC2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2ccc3nnc(SCC(N)=O)n3n2)cc1
InChIInChI=1S/C14H13N5O2S/c1-21-10-4-2-9(3-5-10)11-6-7-13-16-17-14(19(13)18-11)22-8-12(15)20/h2-7H,8H2,1H3,(H2,15,20)
InChIKeyLQUCFCOMUZHSFP-UHFFFAOYSA-N
MW315.36 g/mol
LogP1.38
Rot. Bonds5

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

2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide (PubChem CID 7217445) has the molecular formula C14H13N5O2S and a molecular weight of 315.36 g/mol. Its IUPAC name is 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
PubChem CID7217445
Molecular FormulaC14H13N5O2S
Molecular Weight315.36 g/mol
Exact Mass315.08
IUPAC Name2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2ccc3nnc(SCC(N)=O)n3n2)cc1
InChIInChI=1S/C14H13N5O2S/c1-21-10-4-2-9(3-5-10)11-6-7-13-16-17-14(19(13)18-11)22-8-12(15)20/h2-7H,8H2,1H3,(H2,15,20)
InChIKeyLQUCFCOMUZHSFP-UHFFFAOYSA-N
XLogP1.38
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide (CID 7217445) is 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide is COc1ccc(-c2ccc3nnc(SCC(N)=O)n3n2)cc1.
What is the InChIKey of 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
The InChIKey is LQUCFCOMUZHSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2S/c1-21-10-4-2-9(3-5-10)11-6-7-13-16-17-14(19(13)18-11)22-8-12(15)20/h2-7H,8H2,1H3,(H2,15,20).
What are the key properties of 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide has a molecular weight of 315.36 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7217445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).