ethyl 2-[(3-amino-1,2,4-triazole-1-carbothioyl)amino]acetate

C7H11N5O2S — CID 3774782

IUPACethyl 2-[(3-amino-1,2,4-triazole-1-carbothioyl)amino]acetate
SMILESCCOC(=O)CNC(=S)n1cnc(N)n1
InChIInChI=1S/C7H11N5O2S/c1-2-14-5(13)3-9-7(15)12-4-10-6(8)11-12/h4H,2-3H2,1H3,(H2,8,11)(H,9,15)
InChIKeyXXCZIONMFPVKET-UHFFFAOYSA-N
MW229.26 g/mol
LogP-0.85
Rot. Bonds3

About ethyl 2-[(3-amino-1,2,4-triazole-1-carbothioyl)amino]acetate

ethyl 2-[(3-amino-1,2,4-triazole-1-carbothioyl)amino]acetate (PubChem CID 3774782) has the molecular formula C7H11N5O2S and a molecular weight of 229.26 g/mol. Its IUPAC name is ethyl 2-[(3-amino-1,2,4-triazole-1-carbothioyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-amino-1,2,4-triazole-1-carbothioyl)amino]acetate
PubChem CID3774782
Molecular FormulaC7H11N5O2S
Molecular Weight229.26 g/mol
Exact Mass229.06
IUPAC Nameethyl 2-[(3-amino-1,2,4-triazole-1-carbothioyl)amino]acetate
SMILESCCOC(=O)CNC(=S)n1cnc(N)n1
InChIInChI=1S/C7H11N5O2S/c1-2-14-5(13)3-9-7(15)12-4-10-6(8)11-12/h4H,2-3H2,1H3,(H2,8,11)(H,9,15)
InChIKeyXXCZIONMFPVKET-UHFFFAOYSA-N
XLogP-0.85
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-amino-1,2,4-triazole-1-carbothioyl)amino]acetate?
The IUPAC name of ethyl 2-[(3-amino-1,2,4-triazole-1-carbothioyl)amino]acetate (CID 3774782) is ethyl 2-[(3-amino-1,2,4-triazole-1-carbothioyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(3-amino-1,2,4-triazole-1-carbothioyl)amino]acetate?
The canonical SMILES for ethyl 2-[(3-amino-1,2,4-triazole-1-carbothioyl)amino]acetate is CCOC(=O)CNC(=S)n1cnc(N)n1.
What is the InChIKey of ethyl 2-[(3-amino-1,2,4-triazole-1-carbothioyl)amino]acetate?
The InChIKey is XXCZIONMFPVKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O2S/c1-2-14-5(13)3-9-7(15)12-4-10-6(8)11-12/h4H,2-3H2,1H3,(H2,8,11)(H,9,15).
What are the key properties of ethyl 2-[(3-amino-1,2,4-triazole-1-carbothioyl)amino]acetate?
ethyl 2-[(3-amino-1,2,4-triazole-1-carbothioyl)amino]acetate has a molecular weight of 229.26 g/mol, XLogP of -0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-amino-1,2,4-triazole-1-carbothioyl)amino]acetate is sourced from PubChem (CID 3774782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).