ethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)acetate

C7H11N5O2S — CID 3440630

IUPACethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)acetate
SMILESCCOC(=O)CNC(=S)Nn1cnnc1
InChIInChI=1S/C7H11N5O2S/c1-2-14-6(13)3-8-7(15)11-12-4-9-10-5-12/h4-5H,2-3H2,1H3,(H2,8,11,15)
InChIKeyQCTZHVBCCFMFQP-UHFFFAOYSA-N
MW229.26 g/mol
LogP-0.74
Rot. Bonds4

About ethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)acetate

ethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)acetate (PubChem CID 3440630) has the molecular formula C7H11N5O2S and a molecular weight of 229.26 g/mol. Its IUPAC name is ethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)acetate
PubChem CID3440630
Molecular FormulaC7H11N5O2S
Molecular Weight229.26 g/mol
Exact Mass229.06
IUPAC Nameethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)acetate
SMILESCCOC(=O)CNC(=S)Nn1cnnc1
InChIInChI=1S/C7H11N5O2S/c1-2-14-6(13)3-8-7(15)11-12-4-9-10-5-12/h4-5H,2-3H2,1H3,(H2,8,11,15)
InChIKeyQCTZHVBCCFMFQP-UHFFFAOYSA-N
XLogP-0.74
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1,2,4-triazol-4-ylcarbamothioylamino)acetate?
The IUPAC name of ethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)acetate (CID 3440630) is ethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)acetate.
What is the SMILES notation for ethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)acetate?
The canonical SMILES for ethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)acetate is CCOC(=O)CNC(=S)Nn1cnnc1.
What is the InChIKey of ethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)acetate?
The InChIKey is QCTZHVBCCFMFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O2S/c1-2-14-6(13)3-8-7(15)11-12-4-9-10-5-12/h4-5H,2-3H2,1H3,(H2,8,11,15).
What are the key properties of ethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)acetate?
ethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)acetate has a molecular weight of 229.26 g/mol, XLogP of -0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)acetate is sourced from PubChem (CID 3440630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).