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

C9H16N4O4S — CID 65095480

IUPAC3-ethylsulfonylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCCS(=O)(=O)CCCOC(=O)Cn1cnc(N)n1
InChIInChI=1S/C9H16N4O4S/c1-2-18(15,16)5-3-4-17-8(14)6-13-7-11-9(10)12-13/h7H,2-6H2,1H3,(H2,10,12)
InChIKeyKYQLXUQKPYCQFU-UHFFFAOYSA-N
MW276.32 g/mol
LogP-0.77
Rot. Bonds7

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

3-ethylsulfonylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 65095480) has the molecular formula C9H16N4O4S and a molecular weight of 276.32 g/mol. Its IUPAC name is 3-ethylsulfonylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name3-ethylsulfonylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID65095480
Molecular FormulaC9H16N4O4S
Molecular Weight276.32 g/mol
Exact Mass276.09
IUPAC Name3-ethylsulfonylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCCS(=O)(=O)CCCOC(=O)Cn1cnc(N)n1
InChIInChI=1S/C9H16N4O4S/c1-2-18(15,16)5-3-4-17-8(14)6-13-7-11-9(10)12-13/h7H,2-6H2,1H3,(H2,10,12)
InChIKeyKYQLXUQKPYCQFU-UHFFFAOYSA-N
XLogP-0.77
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 5-0.77
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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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of 3-ethylsulfonylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 65095480) is 3-ethylsulfonylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for 3-ethylsulfonylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for 3-ethylsulfonylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is CCS(=O)(=O)CCCOC(=O)Cn1cnc(N)n1.
What is the InChIKey of 3-ethylsulfonylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is KYQLXUQKPYCQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O4S/c1-2-18(15,16)5-3-4-17-8(14)6-13-7-11-9(10)12-13/h7H,2-6H2,1H3,(H2,10,12).
What are the key properties of 3-ethylsulfonylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
3-ethylsulfonylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 276.32 g/mol, XLogP of -0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 65095480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).