methyl 2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate

C8H12N4O4S — CID 9145975

IUPACmethyl 2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate
SMILESCOC(=O)CSc1nnc(N)n1CC(=O)OC
InChIInChI=1S/C8H12N4O4S/c1-15-5(13)3-12-7(9)10-11-8(12)17-4-6(14)16-2/h3-4H2,1-2H3,(H2,9,10)
InChIKeySEBQIYPYYQGHMQ-UHFFFAOYSA-N
MW260.27 g/mol
LogP-0.70
Rot. Bonds5

About methyl 2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate

methyl 2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate (PubChem CID 9145975) has the molecular formula C8H12N4O4S and a molecular weight of 260.27 g/mol. Its IUPAC name is methyl 2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate
PubChem CID9145975
Molecular FormulaC8H12N4O4S
Molecular Weight260.27 g/mol
Exact Mass260.06
IUPAC Namemethyl 2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate
SMILESCOC(=O)CSc1nnc(N)n1CC(=O)OC
InChIInChI=1S/C8H12N4O4S/c1-15-5(13)3-12-7(9)10-11-8(12)17-4-6(14)16-2/h3-4H2,1-2H3,(H2,9,10)
InChIKeySEBQIYPYYQGHMQ-UHFFFAOYSA-N
XLogP-0.70
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate?
The IUPAC name of methyl 2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate (CID 9145975) is methyl 2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate?
The canonical SMILES for methyl 2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate is COC(=O)CSc1nnc(N)n1CC(=O)OC.
What is the InChIKey of methyl 2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate?
The InChIKey is SEBQIYPYYQGHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4S/c1-15-5(13)3-12-7(9)10-11-8(12)17-4-6(14)16-2/h3-4H2,1-2H3,(H2,9,10).
What are the key properties of methyl 2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate?
methyl 2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate has a molecular weight of 260.27 g/mol, XLogP of -0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate is sourced from PubChem (CID 9145975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).