ethyl 2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate

C7H11N3O2S — CID 61499135

IUPACethyl 2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate
SMILESCCOC(=O)C(C)n1cn[nH]c1=S
InChIInChI=1S/C7H11N3O2S/c1-3-12-6(11)5(2)10-4-8-9-7(10)13/h4-5H,3H2,1-2H3,(H,9,13)
InChIKeyDQRHVSKCYZIEPD-UHFFFAOYSA-N
MW201.25 g/mol
LogP1.06
Rot. Bonds3

About ethyl 2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate

ethyl 2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate (PubChem CID 61499135) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is ethyl 2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate
PubChem CID61499135
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Nameethyl 2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate
SMILESCCOC(=O)C(C)n1cn[nH]c1=S
InChIInChI=1S/C7H11N3O2S/c1-3-12-6(11)5(2)10-4-8-9-7(10)13/h4-5H,3H2,1-2H3,(H,9,13)
InChIKeyDQRHVSKCYZIEPD-UHFFFAOYSA-N
XLogP1.06
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate?
The IUPAC name of ethyl 2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate (CID 61499135) is ethyl 2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate.
What is the SMILES notation for ethyl 2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate?
The canonical SMILES for ethyl 2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate is CCOC(=O)C(C)n1cn[nH]c1=S.
What is the InChIKey of ethyl 2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate?
The InChIKey is DQRHVSKCYZIEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c1-3-12-6(11)5(2)10-4-8-9-7(10)13/h4-5H,3H2,1-2H3,(H,9,13).
What are the key properties of ethyl 2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate?
ethyl 2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate has a molecular weight of 201.25 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate is sourced from PubChem (CID 61499135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).