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

C19H14N6O3S — CID 5310290

IUPACN-(1,3-benzodioxol-5-yl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1ccc2nnc(-c3ccncc3)n2n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H14N6O3S/c26-17(21-13-1-2-14-15(9-13)28-11-27-14)10-29-18-4-3-16-22-23-19(25(16)24-18)12-5-7-20-8-6-12/h1-9H,10-11H2,(H,21,26)
InChIKeyQDUAEHPCWNUSMZ-UHFFFAOYSA-N
MW406.43 g/mol
LogP2.65
Rot. Bonds5

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

N-(1,3-benzodioxol-5-yl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide (PubChem CID 5310290) has the molecular formula C19H14N6O3S and a molecular weight of 406.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
PubChem CID5310290
Molecular FormulaC19H14N6O3S
Molecular Weight406.43 g/mol
Exact Mass406.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1ccc2nnc(-c3ccncc3)n2n1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H14N6O3S/c26-17(21-13-1-2-14-15(9-13)28-11-27-14)10-29-18-4-3-16-22-23-19(25(16)24-18)12-5-7-20-8-6-12/h1-9H,10-11H2,(H,21,26)
InChIKeyQDUAEHPCWNUSMZ-UHFFFAOYSA-N
XLogP2.65
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide (CID 5310290) is N-(1,3-benzodioxol-5-yl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide is O=C(CSc1ccc2nnc(-c3ccncc3)n2n1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
The InChIKey is QDUAEHPCWNUSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O3S/c26-17(21-13-1-2-14-15(9-13)28-11-27-14)10-29-18-4-3-16-22-23-19(25(16)24-18)12-5-7-20-8-6-12/h1-9H,10-11H2,(H,21,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide has a molecular weight of 406.43 g/mol, XLogP of 2.65, 5 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-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 5310290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).