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

C20H15F2N5O2S — CID 40982460

IUPACN-(3,4-difluorophenyl)-2-[[6-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-c1ccc2nnc(SCC(=O)Nc3ccc(F)c(F)c3)n2n1
InChIInChI=1S/C20H15F2N5O2S/c1-29-17-5-3-2-4-13(17)16-8-9-18-24-25-20(27(18)26-16)30-11-19(28)23-12-6-7-14(21)15(22)10-12/h2-10H,11H2,1H3,(H,23,28)
InChIKeyRLJBVXHPSBCVPE-UHFFFAOYSA-N
MW427.44 g/mol
LogP3.81
Rot. Bonds6

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

N-(3,4-difluorophenyl)-2-[[6-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide (PubChem CID 40982460) has the molecular formula C20H15F2N5O2S and a molecular weight of 427.44 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[[6-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[[6-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
PubChem CID40982460
Molecular FormulaC20H15F2N5O2S
Molecular Weight427.44 g/mol
Exact Mass427.09
IUPAC NameN-(3,4-difluorophenyl)-2-[[6-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-c1ccc2nnc(SCC(=O)Nc3ccc(F)c(F)c3)n2n1
InChIInChI=1S/C20H15F2N5O2S/c1-29-17-5-3-2-4-13(17)16-8-9-18-24-25-20(27(18)26-16)30-11-19(28)23-12-6-7-14(21)15(22)10-12/h2-10H,11H2,1H3,(H,23,28)
InChIKeyRLJBVXHPSBCVPE-UHFFFAOYSA-N
XLogP3.81
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[[6-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 40982432
2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 40982605
N-(3-fluoro-4-methylphenyl)-2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 7531493
2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7531636
N-(3,4-difluorophenyl)-2-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 34716978
N-(3,4-dimethoxyphenyl)-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 40982292
N-(3,4-difluorophenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869024
N-(4-chlorophenyl)-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7531190
N-(5-chloro-2-methoxyphenyl)-2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 18572292
N-(4-methoxyphenyl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7532102
N-(5-chloro-2-methoxyphenyl)-2-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 40981955
N-(5-chloro-2-methoxyphenyl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 18572300

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[[6-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[[6-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide (CID 40982460) is N-(3,4-difluorophenyl)-2-[[6-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[[6-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[[6-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide is COc1ccccc1-c1ccc2nnc(SCC(=O)Nc3ccc(F)c(F)c3)n2n1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[[6-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
The InChIKey is RLJBVXHPSBCVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O2S/c1-29-17-5-3-2-4-13(17)16-8-9-18-24-25-20(27(18)26-16)30-11-19(28)23-12-6-7-14(21)15(22)10-12/h2-10H,11H2,1H3,(H,23,28).
What are the key properties of N-(3,4-difluorophenyl)-2-[[6-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
N-(3,4-difluorophenyl)-2-[[6-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide has a molecular weight of 427.44 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[[6-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 40982460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).