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

C23H21N5O3S — CID 18562867

IUPACbenzyl 2-[[3-(2-benzamidoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate
SMILESO=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)OCc1ccccc1
InChIInChI=1S/C23H21N5O3S/c29-22(31-15-17-7-3-1-4-8-17)16-32-21-12-11-19-25-26-20(28(19)27-21)13-14-24-23(30)18-9-5-2-6-10-18/h1-12H,13-16H2,(H,24,30)
InChIKeyLJKVVJGYERNECO-UHFFFAOYSA-N
MW447.52 g/mol
LogP2.93
Rot. Bonds9

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

benzyl 2-[[3-(2-benzamidoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate (PubChem CID 18562867) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is benzyl 2-[[3-(2-benzamidoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[3-(2-benzamidoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate
PubChem CID18562867
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Namebenzyl 2-[[3-(2-benzamidoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate
SMILESO=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)OCc1ccccc1
InChIInChI=1S/C23H21N5O3S/c29-22(31-15-17-7-3-1-4-8-17)16-32-21-12-11-19-25-26-20(28(19)27-21)13-14-24-23(30)18-9-5-2-6-10-18/h1-12H,13-16H2,(H,24,30)
InChIKeyLJKVVJGYERNECO-UHFFFAOYSA-N
XLogP2.93
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[2-(6-benzylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]benzamide
CID 7207571
N-[2-[6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 18562812
N-[2-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 18562817
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
4-methyl-N-[2-[6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 12006042
benzyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate
CID 7190773
N-[2-[6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide
CID 18562965
N-[2-[6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide
CID 18562908
N-[2-[6-(butylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 7207669
methyl (2S)-2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
CID 7207628
4-fluoro-N-[2-[6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 16819641
N-[2-[6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide
CID 18562881

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[3-(2-benzamidoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate?
The IUPAC name of benzyl 2-[[3-(2-benzamidoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate (CID 18562867) is benzyl 2-[[3-(2-benzamidoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[3-(2-benzamidoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[3-(2-benzamidoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate is O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[3-(2-benzamidoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate?
The InChIKey is LJKVVJGYERNECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c29-22(31-15-17-7-3-1-4-8-17)16-32-21-12-11-19-25-26-20(28(19)27-21)13-14-24-23(30)18-9-5-2-6-10-18/h1-12H,13-16H2,(H,24,30).
What are the key properties of benzyl 2-[[3-(2-benzamidoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate?
benzyl 2-[[3-(2-benzamidoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate has a molecular weight of 447.52 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[3-(2-benzamidoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 18562867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).