ethyl 2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate

C12H13N3O2S — CID 2789683

IUPACethyl 2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
SMILESCCOC(=O)C(Sc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C12H13N3O2S/c1-2-17-11(16)10(9-6-4-3-5-7-9)18-12-13-8-14-15-12/h3-8,10H,2H2,1H3,(H,13,14,15)
InChIKeyUHHZCHZIWBVAHD-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.20
Rot. Bonds5

About ethyl 2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate

ethyl 2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate (PubChem CID 2789683) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is ethyl 2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
PubChem CID2789683
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Nameethyl 2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
SMILESCCOC(=O)C(Sc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C12H13N3O2S/c1-2-17-11(16)10(9-6-4-3-5-7-9)18-12-13-8-14-15-12/h3-8,10H,2H2,1H3,(H,13,14,15)
InChIKeyUHHZCHZIWBVAHD-UHFFFAOYSA-N
XLogP2.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate?
The IUPAC name of ethyl 2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate (CID 2789683) is ethyl 2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate?
The canonical SMILES for ethyl 2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate is CCOC(=O)C(Sc1ncn[nH]1)c1ccccc1.
What is the InChIKey of ethyl 2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate?
The InChIKey is UHHZCHZIWBVAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-2-17-11(16)10(9-6-4-3-5-7-9)18-12-13-8-14-15-12/h3-8,10H,2H2,1H3,(H,13,14,15).
What are the key properties of ethyl 2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate?
ethyl 2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate has a molecular weight of 263.32 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate is sourced from PubChem (CID 2789683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).