methyl 4-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]benzoate

C20H16N6O3S — CID 18561047

IUPACmethyl 4-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)cc1
InChIInChI=1S/C20H16N6O3S/c1-29-20(28)13-4-6-15(7-5-13)22-17(27)12-30-18-9-8-16-23-24-19(26(16)25-18)14-3-2-10-21-11-14/h2-11H,12H2,1H3,(H,22,27)
InChIKeyBZDWAFMQAHQYKO-UHFFFAOYSA-N
MW420.45 g/mol
LogP2.70
Rot. Bonds6

About methyl 4-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 18561047) has the molecular formula C20H16N6O3S and a molecular weight of 420.45 g/mol. Its IUPAC name is methyl 4-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID18561047
Molecular FormulaC20H16N6O3S
Molecular Weight420.45 g/mol
Exact Mass420.10
IUPAC Namemethyl 4-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)cc1
InChIInChI=1S/C20H16N6O3S/c1-29-20(28)13-4-6-15(7-5-13)22-17(27)12-30-18-9-8-16-23-24-19(26(16)25-18)14-3-2-10-21-11-14/h2-11H,12H2,1H3,(H,22,27)
InChIKeyBZDWAFMQAHQYKO-UHFFFAOYSA-N
XLogP2.70
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

N-(4-methoxyphenyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 7190684
methyl 4-[[2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetyl]amino]benzoate
CID 18554129
methyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate
CID 7190754
methyl 4-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2012499
ethyl 2-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]benzoate
CID 18561045
N-(3,4-dimethoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 16825459
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
N-(furan-2-ylmethyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 5310234
methyl 4-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1071137
N-(4-acetylphenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 7190359
benzyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate
CID 7190773
N-(4-nitrophenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 16801213

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]benzoate (CID 18561047) is methyl 4-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)cc1.
What is the InChIKey of methyl 4-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is BZDWAFMQAHQYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O3S/c1-29-20(28)13-4-6-15(7-5-13)22-17(27)12-30-18-9-8-16-23-24-19(26(16)25-18)14-3-2-10-21-11-14/h2-11H,12H2,1H3,(H,22,27).
What are the key properties of methyl 4-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 420.45 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 18561047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).