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

C8H14N4O4S — CID 63192429

IUPAC3-methylsulfonylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCS(=O)(=O)CCCOC(=O)Cn1cnc(N)n1
InChIInChI=1S/C8H14N4O4S/c1-17(14,15)4-2-3-16-7(13)5-12-6-10-8(9)11-12/h6H,2-5H2,1H3,(H2,9,11)
InChIKeyPFMSYMQLOFTYOY-UHFFFAOYSA-N
MW262.29 g/mol
LogP-1.16
Rot. Bonds6

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

3-methylsulfonylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 63192429) has the molecular formula C8H14N4O4S and a molecular weight of 262.29 g/mol. Its IUPAC name is 3-methylsulfonylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name3-methylsulfonylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID63192429
Molecular FormulaC8H14N4O4S
Molecular Weight262.29 g/mol
Exact Mass262.07
IUPAC Name3-methylsulfonylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCS(=O)(=O)CCCOC(=O)Cn1cnc(N)n1
InChIInChI=1S/C8H14N4O4S/c1-17(14,15)4-2-3-16-7(13)5-12-6-10-8(9)11-12/h6H,2-5H2,1H3,(H2,9,11)
InChIKeyPFMSYMQLOFTYOY-UHFFFAOYSA-N
XLogP-1.16
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-Ethylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61316459
(1,1-Dioxothiolan-3-yl) 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61316842
2-Methylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61317023
3-Ethylsulfonylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 65095480
(3-Methylsulfonylcyclohexyl) 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 80072418
2-Propan-2-ylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 106728800
2-Tert-butylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 106728801
2-Propylsulfonylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 106728802
2-Ethylsulfanylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 116100439
3-Ethylsulfanylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 116100440
2-Methylsulfanylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 116100441
3-Methylsulfanylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 116100442

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of 3-methylsulfonylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 63192429) is 3-methylsulfonylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for 3-methylsulfonylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for 3-methylsulfonylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is CS(=O)(=O)CCCOC(=O)Cn1cnc(N)n1.
What is the InChIKey of 3-methylsulfonylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is PFMSYMQLOFTYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O4S/c1-17(14,15)4-2-3-16-7(13)5-12-6-10-8(9)11-12/h6H,2-5H2,1H3,(H2,9,11).
What are the key properties of 3-methylsulfonylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
3-methylsulfonylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 262.29 g/mol, XLogP of -1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 63192429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).