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

C14H13N5O2S — CID 5310195

IUPACethyl 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1ccc2nnc(-c3ccncc3)n2n1
InChIInChI=1S/C14H13N5O2S/c1-2-21-13(20)9-22-12-4-3-11-16-17-14(19(11)18-12)10-5-7-15-8-6-10/h3-8H,2,9H2,1H3
InChIKeyBWQHFWJAPDZFFG-UHFFFAOYSA-N
MW315.36 g/mol
LogP1.84
Rot. Bonds5

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

ethyl 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate (PubChem CID 5310195) has the molecular formula C14H13N5O2S and a molecular weight of 315.36 g/mol. Its IUPAC name is ethyl 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate
PubChem CID5310195
Molecular FormulaC14H13N5O2S
Molecular Weight315.36 g/mol
Exact Mass315.08
IUPAC Nameethyl 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1ccc2nnc(-c3ccncc3)n2n1
InChIInChI=1S/C14H13N5O2S/c1-2-21-13(20)9-22-12-4-3-11-16-17-14(19(11)18-12)10-5-7-15-8-6-10/h3-8H,2,9H2,1H3
InChIKeyBWQHFWJAPDZFFG-UHFFFAOYSA-N
XLogP1.84
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

6-[(4-Fluorophenyl)methylsulfanyl]-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7190719
Ethyl 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 865924
6-((3-Fluorobenzyl)thio)-3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7190718
ethyl 2-((1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)thio)acetate
CID 654052
2-((3-(Pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)acetic acid
CID 4736989
Isopropyl ((4-amino-5-(4-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetate
CID 662322
(1-Phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-acetic acid isopropyl ester
CID 645916
2-[[1-(4-Methylphenyl)-4-pyrazolo[3,4-d]pyrimidinyl]thio]acetic acid ethyl ester
CID 655144
Methyl 2-(4-amino-5-(4-pyridyl)-1,2,4-triazol-3-ylthio)acetate
CID 662805
methyl [(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetate
CID 664973
propan-2-yl [(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetate
CID 665691
2-[(4-Ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)thio]acetic acid methyl ester
CID 3149078

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate (CID 5310195) is ethyl 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate is CCOC(=O)CSc1ccc2nnc(-c3ccncc3)n2n1.
What is the InChIKey of ethyl 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate?
The InChIKey is BWQHFWJAPDZFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2S/c1-2-21-13(20)9-22-12-4-3-11-16-17-14(19(11)18-12)10-5-7-15-8-6-10/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate?
ethyl 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate has a molecular weight of 315.36 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate is sourced from PubChem (CID 5310195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).