N-(1,3-benzodioxol-5-yl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide

C21H17N5O4S — CID 26842585

IUPACN-(1,3-benzodioxol-5-yl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(-c2ccc3nnc(SCC(=O)Nc4ccc5c(c4)OCO5)n3n2)c1
InChIInChI=1S/C21H17N5O4S/c1-28-15-4-2-3-13(9-15)16-6-8-19-23-24-21(26(19)25-16)31-11-20(27)22-14-5-7-17-18(10-14)30-12-29-17/h2-10H,11-12H2,1H3,(H,22,27)
InChIKeyFMWVSPRGIJDBOC-UHFFFAOYSA-N
MW435.47 g/mol
LogP3.26
Rot. Bonds6

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

N-(1,3-benzodioxol-5-yl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide (PubChem CID 26842585) has the molecular formula C21H17N5O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
PubChem CID26842585
Molecular FormulaC21H17N5O4S
Molecular Weight435.47 g/mol
Exact Mass435.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(-c2ccc3nnc(SCC(=O)Nc4ccc5c(c4)OCO5)n3n2)c1
InChIInChI=1S/C21H17N5O4S/c1-28-15-4-2-3-13(9-15)16-6-8-19-23-24-21(26(19)25-16)31-11-20(27)22-14-5-7-17-18(10-14)30-12-29-17/h2-10H,11-12H2,1H3,(H,22,27)
InChIKeyFMWVSPRGIJDBOC-UHFFFAOYSA-N
XLogP3.26
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 43971540
2-[[6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 40982698
2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 7531690
N-(1,3-benzodioxol-5-yl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7217744
N-(1,3-benzodioxol-5-yl)-2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502861
2-[[6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 40982702
N-(1,3-benzodioxol-5-yl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4254442
N-(1,3-benzodioxol-5-yl)-2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042400
N-(2,4-difluorophenyl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 18572276
2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 7531311
N-(4-methoxyphenyl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7532102
N-(3,4-dimethoxyphenyl)-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 40982292

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide (CID 26842585) is N-(1,3-benzodioxol-5-yl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide is COc1cccc(-c2ccc3nnc(SCC(=O)Nc4ccc5c(c4)OCO5)n3n2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
The InChIKey is FMWVSPRGIJDBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4S/c1-28-15-4-2-3-13(9-15)16-6-8-19-23-24-21(26(19)25-16)31-11-20(27)22-14-5-7-17-18(10-14)30-12-29-17/h2-10H,11-12H2,1H3,(H,22,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide has a molecular weight of 435.47 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 26842585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).