N-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide

C18H16N6O2S — CID 3243330

IUPACN-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc3ccc(SCC(=O)Nc4cc(C)on4)nn23)cc1
InChIInChI=1S/C18H16N6O2S/c1-11-3-5-13(6-4-11)18-21-20-15-7-8-17(22-24(15)18)27-10-16(25)19-14-9-12(2)26-23-14/h3-9H,10H2,1-2H3,(H,19,23,25)
InChIKeyVREHNNDXWACBJM-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.13
Rot. Bonds5

About N-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide

N-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide (PubChem CID 3243330) has the molecular formula C18H16N6O2S and a molecular weight of 380.43 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
PubChem CID3243330
Molecular FormulaC18H16N6O2S
Molecular Weight380.43 g/mol
Exact Mass380.11
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc3ccc(SCC(=O)Nc4cc(C)on4)nn23)cc1
InChIInChI=1S/C18H16N6O2S/c1-11-3-5-13(6-4-11)18-21-20-15-7-8-17(22-24(15)18)27-10-16(25)19-14-9-12(2)26-23-14/h3-9H,10H2,1-2H3,(H,19,23,25)
InChIKeyVREHNNDXWACBJM-UHFFFAOYSA-N
XLogP3.13
TPSA98.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide (CID 3243330) is N-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide is Cc1ccc(-c2nnc3ccc(SCC(=O)Nc4cc(C)on4)nn23)cc1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
The InChIKey is VREHNNDXWACBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S/c1-11-3-5-13(6-4-11)18-21-20-15-7-8-17(22-24(15)18)27-10-16(25)19-14-9-12(2)26-23-14/h3-9H,10H2,1-2H3,(H,19,23,25).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
N-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide has a molecular weight of 380.43 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 3243330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).