ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]acetate

C8H12N4O3S — CID 43840600

IUPACethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1ncn[nH]1
InChIInChI=1S/C8H12N4O3S/c1-2-15-7(14)3-9-6(13)4-16-8-10-5-11-12-8/h5H,2-4H2,1H3,(H,9,13)(H,10,11,12)
InChIKeyMTGGSWNDYSTNQF-UHFFFAOYSA-N
MW244.28 g/mol
LogP-0.42
Rot. Bonds6

About ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]acetate

ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]acetate (PubChem CID 43840600) has the molecular formula C8H12N4O3S and a molecular weight of 244.28 g/mol. Its IUPAC name is ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]acetate
PubChem CID43840600
Molecular FormulaC8H12N4O3S
Molecular Weight244.28 g/mol
Exact Mass244.06
IUPAC Nameethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1ncn[nH]1
InChIInChI=1S/C8H12N4O3S/c1-2-15-7(14)3-9-6(13)4-16-8-10-5-11-12-8/h5H,2-4H2,1H3,(H,9,13)(H,10,11,12)
InChIKeyMTGGSWNDYSTNQF-UHFFFAOYSA-N
XLogP-0.42
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]acetate (CID 43840600) is ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1ncn[nH]1.
What is the InChIKey of ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]acetate?
The InChIKey is MTGGSWNDYSTNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3S/c1-2-15-7(14)3-9-6(13)4-16-8-10-5-11-12-8/h5H,2-4H2,1H3,(H,9,13)(H,10,11,12).
What are the key properties of ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]acetate?
ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]acetate has a molecular weight of 244.28 g/mol, XLogP of -0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]acetate is sourced from PubChem (CID 43840600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).