methyl 3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanyl)butanoate

C9H11N5O2S — CID 78967002

IUPACmethyl 3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanyl)butanoate
SMILESCOC(=O)CC(C)Sc1ccc2nnnn2n1
InChIInChI=1S/C9H11N5O2S/c1-6(5-9(15)16-2)17-8-4-3-7-10-12-13-14(7)11-8/h3-4,6H,5H2,1-2H3
InChIKeyZVDAALRBPRBVRH-UHFFFAOYSA-N
MW253.29 g/mol
LogP0.56
Rot. Bonds4

About methyl 3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanyl)butanoate

methyl 3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanyl)butanoate (PubChem CID 78967002) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is methyl 3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanyl)butanoate
PubChem CID78967002
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Namemethyl 3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanyl)butanoate
SMILESCOC(=O)CC(C)Sc1ccc2nnnn2n1
InChIInChI=1S/C9H11N5O2S/c1-6(5-9(15)16-2)17-8-4-3-7-10-12-13-14(7)11-8/h3-4,6H,5H2,1-2H3
InChIKeyZVDAALRBPRBVRH-UHFFFAOYSA-N
XLogP0.56
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)butanoate
CID 66113967
methyl 3-[(5-amino-2-pyridinyl)sulfanyl]butanoate
CID 61318239
methyl 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]butanoate
CID 114448569
methyl 3-phenylsulfanylbutanoate
CID 10750953
methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate
CID 4992492
methyl 3-(5,6-dimethylpyrazin-2-yl)sulfanylbutanoate
CID 114474956
methyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate
CID 66113291
N-propan-2-yl-3-(tetrazolo[1,5-b]pyridazin-6-ylamino)propanamide
CID 112684377
methyl 3-(4-methoxypyrimidin-2-yl)sulfanylbutanoate
CID 103670630
methyl 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
CID 114574109
methyl 3-(2-methylfuran-3-yl)sulfanylbutanoate
CID 107779007
N-(2-methoxypropyl)tetrazolo[1,5-b]pyridazin-6-amine
CID 102699023

Frequently Asked Questions

What is the IUPAC name of methyl 3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanyl)butanoate?
The IUPAC name of methyl 3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanyl)butanoate (CID 78967002) is methyl 3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanyl)butanoate.
What is the SMILES notation for methyl 3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanyl)butanoate?
The canonical SMILES for methyl 3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanyl)butanoate is COC(=O)CC(C)Sc1ccc2nnnn2n1.
What is the InChIKey of methyl 3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanyl)butanoate?
The InChIKey is ZVDAALRBPRBVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c1-6(5-9(15)16-2)17-8-4-3-7-10-12-13-14(7)11-8/h3-4,6H,5H2,1-2H3.
What are the key properties of methyl 3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanyl)butanoate?
methyl 3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanyl)butanoate has a molecular weight of 253.29 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(tetrazolo[1,5-b]pyridazin-6-ylsulfanyl)butanoate is sourced from PubChem (CID 78967002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).