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

C20H18N6O3S — CID 16825459

IUPACN-(3,4-dimethoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2ccc3nnc(-c4ccncc4)n3n2)cc1OC
InChIInChI=1S/C20H18N6O3S/c1-28-15-4-3-14(11-16(15)29-2)22-18(27)12-30-19-6-5-17-23-24-20(26(17)25-19)13-7-9-21-10-8-13/h3-11H,12H2,1-2H3,(H,22,27)
InChIKeyGDIAIZNNGPQHFD-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.93
Rot. Bonds7

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

N-(3,4-dimethoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide (PubChem CID 16825459) has the molecular formula C20H18N6O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
PubChem CID16825459
Molecular FormulaC20H18N6O3S
Molecular Weight422.47 g/mol
Exact Mass422.12
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2ccc3nnc(-c4ccncc4)n3n2)cc1OC
InChIInChI=1S/C20H18N6O3S/c1-28-15-4-3-14(11-16(15)29-2)22-18(27)12-30-19-6-5-17-23-24-20(26(17)25-19)13-7-9-21-10-8-13/h3-11H,12H2,1-2H3,(H,22,27)
InChIKeyGDIAIZNNGPQHFD-UHFFFAOYSA-N
XLogP2.93
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 43935558
N-(4-chlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 18554195
N-(3-chloro-4-methylphenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 18554198
N-(2,5-dimethoxyphenyl)-2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 16806730
N-(3-chloro-4-methylphenyl)-2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 16815122
N-(4-nitrophenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 16801213
N-(2,5-dimethoxyphenyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 16806727
N-(4-methoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 7190684
methyl 4-[[2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetyl]amino]benzoate
CID 18554129
N-(3-chlorophenyl)-2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 16815118
N-(3-acetamidophenyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 18554130
N-(2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 43935517

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide (CID 16825459) is N-(3,4-dimethoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide is COc1ccc(NC(=O)CSc2ccc3nnc(-c4ccncc4)n3n2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
The InChIKey is GDIAIZNNGPQHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3S/c1-28-15-4-3-14(11-16(15)29-2)22-18(27)12-30-19-6-5-17-23-24-20(26(17)25-19)13-7-9-21-10-8-13/h3-11H,12H2,1-2H3,(H,22,27).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
N-(3,4-dimethoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide has a molecular weight of 422.47 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 16825459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).