N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide

C21H16FN5O3S — CID 16815075

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
SMILESO=C(CSc1ccc2nnc(-c3ccc(F)cc3)n2n1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H16FN5O3S/c22-14-3-1-13(2-4-14)21-25-24-18-7-8-20(26-27(18)21)31-12-19(28)23-15-5-6-16-17(11-15)30-10-9-29-16/h1-8,11H,9-10,12H2,(H,23,28)
InChIKeyDDILIVZHUKBHLM-UHFFFAOYSA-N
MW437.46 g/mol
LogP3.43
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide (PubChem CID 16815075) has the molecular formula C21H16FN5O3S and a molecular weight of 437.46 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
PubChem CID16815075
Molecular FormulaC21H16FN5O3S
Molecular Weight437.46 g/mol
Exact Mass437.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
SMILESO=C(CSc1ccc2nnc(-c3ccc(F)cc3)n2n1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H16FN5O3S/c22-14-3-1-13(2-4-14)21-25-24-18-7-8-20(26-27(18)21)31-12-19(28)23-15-5-6-16-17(11-15)30-10-9-29-16/h1-8,11H,9-10,12H2,(H,23,28)
InChIKeyDDILIVZHUKBHLM-UHFFFAOYSA-N
XLogP3.43
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 16815052
N-(3-fluorophenyl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 7118041
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5217347
N-(2,5-dimethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 7117961
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41070873
2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetic acid
CID 6623132
N-[2-[6-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 18562832
N-(3-acetamidophenyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 18554130
2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 7118034
N-(3,4-dimethoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 16825459
2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43935506
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetamide
CID 45498307

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide (CID 16815075) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide is O=C(CSc1ccc2nnc(-c3ccc(F)cc3)n2n1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
The InChIKey is DDILIVZHUKBHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O3S/c22-14-3-1-13(2-4-14)21-25-24-18-7-8-20(26-27(18)21)31-12-19(28)23-15-5-6-16-17(11-15)30-10-9-29-16/h1-8,11H,9-10,12H2,(H,23,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide has a molecular weight of 437.46 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 16815075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).