methyl 2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetate

C11H12N4O4S — CID 82202838

IUPACmethyl 2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetate
SMILESCOC(=O)Cn1nnc(S(=O)(=O)c2ccccc2)c1N
InChIInChI=1S/C11H12N4O4S/c1-19-9(16)7-15-10(12)11(13-14-15)20(17,18)8-5-3-2-4-6-8/h2-6H,7,12H2,1H3
InChIKeyUEMCJTBYLBSVQU-UHFFFAOYSA-N
MW296.31 g/mol
LogP-0.13
Rot. Bonds4

About methyl 2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetate

methyl 2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetate (PubChem CID 82202838) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is methyl 2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetate
PubChem CID82202838
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Namemethyl 2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetate
SMILESCOC(=O)Cn1nnc(S(=O)(=O)c2ccccc2)c1N
InChIInChI=1S/C11H12N4O4S/c1-19-9(16)7-15-10(12)11(13-14-15)20(17,18)8-5-3-2-4-6-8/h2-6H,7,12H2,1H3
InChIKeyUEMCJTBYLBSVQU-UHFFFAOYSA-N
XLogP-0.13
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetate?
The IUPAC name of methyl 2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetate (CID 82202838) is methyl 2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetate is COC(=O)Cn1nnc(S(=O)(=O)c2ccccc2)c1N.
What is the InChIKey of methyl 2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetate?
The InChIKey is UEMCJTBYLBSVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-19-9(16)7-15-10(12)11(13-14-15)20(17,18)8-5-3-2-4-6-8/h2-6H,7,12H2,1H3.
What are the key properties of methyl 2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetate?
methyl 2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetate has a molecular weight of 296.31 g/mol, XLogP of -0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-amino-4-(benzenesulfonyl)triazol-1-yl]acetate is sourced from PubChem (CID 82202838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).