benzyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate

C19H15N5O2S — CID 7190773

IUPACbenzyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate
SMILESO=C(CSc1ccc2nnc(-c3cccnc3)n2n1)OCc1ccccc1
InChIInChI=1S/C19H15N5O2S/c25-18(26-12-14-5-2-1-3-6-14)13-27-17-9-8-16-21-22-19(24(16)23-17)15-7-4-10-20-11-15/h1-11H,12-13H2
InChIKeyNDEAHKDRNZKNSK-UHFFFAOYSA-N
MW377.43 g/mol
LogP3.02
Rot. Bonds6

About benzyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate

benzyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate (PubChem CID 7190773) has the molecular formula C19H15N5O2S and a molecular weight of 377.43 g/mol. Its IUPAC name is benzyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate
PubChem CID7190773
Molecular FormulaC19H15N5O2S
Molecular Weight377.43 g/mol
Exact Mass377.09
IUPAC Namebenzyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate
SMILESO=C(CSc1ccc2nnc(-c3cccnc3)n2n1)OCc1ccccc1
InChIInChI=1S/C19H15N5O2S/c25-18(26-12-14-5-2-1-3-6-14)13-27-17-9-8-16-21-22-19(24(16)23-17)15-7-4-10-20-11-15/h1-11H,12-13H2
InChIKeyNDEAHKDRNZKNSK-UHFFFAOYSA-N
XLogP3.02
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze benzyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate
CID 7190754
ethyl 2-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]benzoate
CID 18561045
1-(azepan-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
CID 7190628
N-(2,3-dihydro-1H-inden-2-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 56858211
ethyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate
CID 16798826
6-[(4-methylphenyl)methylsulfanyl]-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7190735
N-(4-methoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 7190684
1-(2,3-dihydroindol-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
CID 5310331
6-[(4-fluorophenyl)methylsulfanyl]-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7190719
methyl 4-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]benzoate
CID 18561047
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
CID 26356836
N-(furan-2-ylmethyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 5310234

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate?
The IUPAC name of benzyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate (CID 7190773) is benzyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate?
The canonical SMILES for benzyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate is O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate?
The InChIKey is NDEAHKDRNZKNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2S/c25-18(26-12-14-5-2-1-3-6-14)13-27-17-9-8-16-21-22-19(24(16)23-17)15-7-4-10-20-11-15/h1-11H,12-13H2.
What are the key properties of benzyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate?
benzyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate has a molecular weight of 377.43 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate is sourced from PubChem (CID 7190773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).