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

C20H18N6O2S — CID 7532071

IUPACN-[(2-methoxyphenyl)methyl]-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
SMILESCOc1ccccc1CNC(=O)CSc1nnc2ccc(-c3cccnc3)nn12
InChIInChI=1S/C20H18N6O2S/c1-28-17-7-3-2-5-15(17)12-22-19(27)13-29-20-24-23-18-9-8-16(25-26(18)20)14-6-4-10-21-11-14/h2-11H,12-13H2,1H3,(H,22,27)
InChIKeyAHUHVSXXCQBOPZ-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.60
Rot. Bonds7

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

N-[(2-methoxyphenyl)methyl]-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide (PubChem CID 7532071) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
PubChem CID7532071
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC NameN-[(2-methoxyphenyl)methyl]-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
SMILESCOc1ccccc1CNC(=O)CSc1nnc2ccc(-c3cccnc3)nn12
InChIInChI=1S/C20H18N6O2S/c1-28-17-7-3-2-5-15(17)12-22-19(27)13-29-20-24-23-18-9-8-16(25-26(18)20)14-6-4-10-21-11-14/h2-11H,12-13H2,1H3,(H,22,27)
InChIKeyAHUHVSXXCQBOPZ-UHFFFAOYSA-N
XLogP2.60
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide (CID 7532071) is N-[(2-methoxyphenyl)methyl]-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide is COc1ccccc1CNC(=O)CSc1nnc2ccc(-c3cccnc3)nn12.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide?
The InChIKey is AHUHVSXXCQBOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c1-28-17-7-3-2-5-15(17)12-22-19(27)13-29-20-24-23-18-9-8-16(25-26(18)20)14-6-4-10-21-11-14/h2-11H,12-13H2,1H3,(H,22,27).
What are the key properties of N-[(2-methoxyphenyl)methyl]-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide?
N-[(2-methoxyphenyl)methyl]-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide has a molecular weight of 406.47 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7532071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).