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

C19H16N6O2S — CID 5310337

IUPACN-(3-methoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
SMILESCOc1cccc(NC(=O)CSc2ccc3nnc(-c4ccncc4)n3n2)c1
InChIInChI=1S/C19H16N6O2S/c1-27-15-4-2-3-14(11-15)21-17(26)12-28-18-6-5-16-22-23-19(25(16)24-18)13-7-9-20-10-8-13/h2-11H,12H2,1H3,(H,21,26)
InChIKeyRBZLMXPYLGVPLO-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.93
Rot. Bonds6

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

N-(3-methoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide (PubChem CID 5310337) has the molecular formula C19H16N6O2S and a molecular weight of 392.44 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
PubChem CID5310337
Molecular FormulaC19H16N6O2S
Molecular Weight392.44 g/mol
Exact Mass392.11
IUPAC NameN-(3-methoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
SMILESCOc1cccc(NC(=O)CSc2ccc3nnc(-c4ccncc4)n3n2)c1
InChIInChI=1S/C19H16N6O2S/c1-27-15-4-2-3-14(11-15)21-17(26)12-28-18-6-5-16-22-23-19(25(16)24-18)13-7-9-20-10-8-13/h2-11H,12H2,1H3,(H,21,26)
InChIKeyRBZLMXPYLGVPLO-UHFFFAOYSA-N
XLogP2.93
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-methoxyphenyl)-1-methyl-6-(4-methylpiperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16456451
[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(3-methoxy-phenyl)-amine
CID 49838518
Acetamide, N-(4-methoxyphenyl)-2-((4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl)thio)-
CID 1023251
6-(1,1-Dioxidothiomorpholin-4-Yl)-N-(3-Methoxyphenyl)-1-Methyl-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 49817355
Pyrazolopyrimidine derivative 40
CID 90794095
Pyrazolopyrimidine derivative 39
CID 91020834
4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]pyridine
CID 91038379
N-{4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]phenyl}acetamide
CID 91461367
N-(1,3-benzodioxol-5-yl)-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 665044
2-[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2042966
2-(1-Benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-N-(3,4-dimethoxy-phenyl)-acetamide
CID 3937211
Sdccggsk-0000197.P001
CID 9604911

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide (CID 5310337) is N-(3-methoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide is COc1cccc(NC(=O)CSc2ccc3nnc(-c4ccncc4)n3n2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
The InChIKey is RBZLMXPYLGVPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2S/c1-27-15-4-2-3-14(11-15)21-17(26)12-28-18-6-5-16-22-23-19(25(16)24-18)13-7-9-20-10-8-13/h2-11H,12H2,1H3,(H,21,26).
What are the key properties of N-(3-methoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
N-(3-methoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide has a molecular weight of 392.44 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 5310337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).