methyl 3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)butanoate

C9H11N5O2S — CID 66113967

IUPACmethyl 3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)butanoate
SMILESCOC(=O)CC(C)Sc1cncc2nnnn12
InChIInChI=1S/C9H11N5O2S/c1-6(3-9(15)16-2)17-8-5-10-4-7-11-12-13-14(7)8/h4-6H,3H2,1-2H3
InChIKeyHEGMWIMGIALHNF-UHFFFAOYSA-N
MW253.29 g/mol
LogP0.56
Rot. Bonds4

About methyl 3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)butanoate

methyl 3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)butanoate (PubChem CID 66113967) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is methyl 3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)butanoate
PubChem CID66113967
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Namemethyl 3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)butanoate
SMILESCOC(=O)CC(C)Sc1cncc2nnnn12
InChIInChI=1S/C9H11N5O2S/c1-6(3-9(15)16-2)17-8-5-10-4-7-11-12-13-14(7)8/h4-6H,3H2,1-2H3
InChIKeyHEGMWIMGIALHNF-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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)butanoate?
The IUPAC name of methyl 3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)butanoate (CID 66113967) is methyl 3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)butanoate.
What is the SMILES notation for methyl 3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)butanoate?
The canonical SMILES for methyl 3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)butanoate is COC(=O)CC(C)Sc1cncc2nnnn12.
What is the InChIKey of methyl 3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)butanoate?
The InChIKey is HEGMWIMGIALHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c1-6(3-9(15)16-2)17-8-5-10-4-7-11-12-13-14(7)8/h4-6H,3H2,1-2H3.
What are the key properties of methyl 3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)butanoate?
methyl 3-(tetrazolo[1,5-a]pyrazin-5-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-a]pyrazin-5-ylsulfanyl)butanoate is sourced from PubChem (CID 66113967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).