2-methylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

C7H12N4O4S — CID 61317023

IUPAC2-methylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCS(=O)(=O)CCOC(=O)Cn1cnc(N)n1
InChIInChI=1S/C7H12N4O4S/c1-16(13,14)3-2-15-6(12)4-11-5-9-7(8)10-11/h5H,2-4H2,1H3,(H2,8,10)
InChIKeyHWAONOLBRSVMPR-UHFFFAOYSA-N
MW248.26 g/mol
LogP-1.55
Rot. Bonds5

About 2-methylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

2-methylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61317023) has the molecular formula C7H12N4O4S and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-methylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name2-methylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61317023
Molecular FormulaC7H12N4O4S
Molecular Weight248.26 g/mol
Exact Mass248.06
IUPAC Name2-methylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCS(=O)(=O)CCOC(=O)Cn1cnc(N)n1
InChIInChI=1S/C7H12N4O4S/c1-16(13,14)3-2-15-6(12)4-11-5-9-7(8)10-11/h5H,2-4H2,1H3,(H2,8,10)
InChIKeyHWAONOLBRSVMPR-UHFFFAOYSA-N
XLogP-1.55
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 5-1.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of 2-methylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61317023) is 2-methylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for 2-methylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for 2-methylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is CS(=O)(=O)CCOC(=O)Cn1cnc(N)n1.
What is the InChIKey of 2-methylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is HWAONOLBRSVMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O4S/c1-16(13,14)3-2-15-6(12)4-11-5-9-7(8)10-11/h5H,2-4H2,1H3,(H2,8,10).
What are the key properties of 2-methylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
2-methylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 248.26 g/mol, XLogP of -1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61317023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).