ethyl 2-[(5-amino-1,2,4-triazole-1-carbothioyl)amino]acetate

C7H11N5O2S — CID 3818323

IUPACethyl 2-[(5-amino-1,2,4-triazole-1-carbothioyl)amino]acetate
SMILESCCOC(=O)CNC(=S)n1ncnc1N
InChIInChI=1S/C7H11N5O2S/c1-2-14-5(13)3-9-7(15)12-6(8)10-4-11-12/h4H,2-3H2,1H3,(H,9,15)(H2,8,10,11)
InChIKeyQAJHCOQZCAFELD-UHFFFAOYSA-N
MW229.26 g/mol
LogP-0.85
Rot. Bonds3

About ethyl 2-[(5-amino-1,2,4-triazole-1-carbothioyl)amino]acetate

ethyl 2-[(5-amino-1,2,4-triazole-1-carbothioyl)amino]acetate (PubChem CID 3818323) has the molecular formula C7H11N5O2S and a molecular weight of 229.26 g/mol. Its IUPAC name is ethyl 2-[(5-amino-1,2,4-triazole-1-carbothioyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-amino-1,2,4-triazole-1-carbothioyl)amino]acetate
PubChem CID3818323
Molecular FormulaC7H11N5O2S
Molecular Weight229.26 g/mol
Exact Mass229.06
IUPAC Nameethyl 2-[(5-amino-1,2,4-triazole-1-carbothioyl)amino]acetate
SMILESCCOC(=O)CNC(=S)n1ncnc1N
InChIInChI=1S/C7H11N5O2S/c1-2-14-5(13)3-9-7(15)12-6(8)10-4-11-12/h4H,2-3H2,1H3,(H,9,15)(H2,8,10,11)
InChIKeyQAJHCOQZCAFELD-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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Related Compounds

methyl 2-(3-amino-1H-1,2,4-triazol-1-yl)acetate
CID 593575
ethyl 2-{[(3-amino-1H-1,2,4-triazol-1-yl)carbothioyl]amino}acetate
CID 3774782
ethyl 2-(3-amino-1H-1,2,4-triazol-1-yl)acetate
CID 42643123
ethyl 2-(5-amino-1H-1,2,4-triazol-1-yl)acetate
CID 63277510
2-Fluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 80695630
ethyl 2-{[(4H-1,2,4-triazol-4-ylamino)carbothioyl]amino}acetate
CID 3440630
2-(3-Amino-1,2,4-triazol-1-yl)ethyl acetate
CID 154351253
Propyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61308460
propan-2-yl 2-(3-amino-1H-1,2,4-triazol-1-yl)acetate
CID 61309023
2-Methoxyethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61309456
3-Methoxypropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61309808
butyl 2-(3-amino-1H-1,2,4-triazol-1-yl)acetate
CID 61310400

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-amino-1,2,4-triazole-1-carbothioyl)amino]acetate?
The IUPAC name of ethyl 2-[(5-amino-1,2,4-triazole-1-carbothioyl)amino]acetate (CID 3818323) is ethyl 2-[(5-amino-1,2,4-triazole-1-carbothioyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(5-amino-1,2,4-triazole-1-carbothioyl)amino]acetate?
The canonical SMILES for ethyl 2-[(5-amino-1,2,4-triazole-1-carbothioyl)amino]acetate is CCOC(=O)CNC(=S)n1ncnc1N.
What is the InChIKey of ethyl 2-[(5-amino-1,2,4-triazole-1-carbothioyl)amino]acetate?
The InChIKey is QAJHCOQZCAFELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O2S/c1-2-14-5(13)3-9-7(15)12-6(8)10-4-11-12/h4H,2-3H2,1H3,(H,9,15)(H2,8,10,11).
What are the key properties of ethyl 2-[(5-amino-1,2,4-triazole-1-carbothioyl)amino]acetate?
ethyl 2-[(5-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-[(5-amino-1,2,4-triazole-1-carbothioyl)amino]acetate is sourced from PubChem (CID 3818323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).