ethyl 5-(1,3-oxazol-4-yl)-2H-triazole-4-carboxylate

C8H8N4O3 — CID 165462450

IUPACethyl 5-(1,3-oxazol-4-yl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cocn1
InChIInChI=1S/C8H8N4O3/c1-2-15-8(13)7-6(10-12-11-7)5-3-14-4-9-5/h3-4H,2H2,1H3,(H,10,11,12)
InChIKeyDUJSOSJKNFYRHN-UHFFFAOYSA-N
MW208.18 g/mol
LogP0.64
Rot. Bonds3

About ethyl 5-(1,3-oxazol-4-yl)-2H-triazole-4-carboxylate

ethyl 5-(1,3-oxazol-4-yl)-2H-triazole-4-carboxylate (PubChem CID 165462450) has the molecular formula C8H8N4O3 and a molecular weight of 208.18 g/mol. Its IUPAC name is ethyl 5-(1,3-oxazol-4-yl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1,3-oxazol-4-yl)-2H-triazole-4-carboxylate
PubChem CID165462450
Molecular FormulaC8H8N4O3
Molecular Weight208.18 g/mol
Exact Mass208.06
IUPAC Nameethyl 5-(1,3-oxazol-4-yl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cocn1
InChIInChI=1S/C8H8N4O3/c1-2-15-8(13)7-6(10-12-11-7)5-3-14-4-9-5/h3-4H,2H2,1H3,(H,10,11,12)
InChIKeyDUJSOSJKNFYRHN-UHFFFAOYSA-N
XLogP0.64
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,3-oxazol-4-yl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(1,3-oxazol-4-yl)-2H-triazole-4-carboxylate (CID 165462450) is ethyl 5-(1,3-oxazol-4-yl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(1,3-oxazol-4-yl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(1,3-oxazol-4-yl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cocn1.
What is the InChIKey of ethyl 5-(1,3-oxazol-4-yl)-2H-triazole-4-carboxylate?
The InChIKey is DUJSOSJKNFYRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O3/c1-2-15-8(13)7-6(10-12-11-7)5-3-14-4-9-5/h3-4H,2H2,1H3,(H,10,11,12).
What are the key properties of ethyl 5-(1,3-oxazol-4-yl)-2H-triazole-4-carboxylate?
ethyl 5-(1,3-oxazol-4-yl)-2H-triazole-4-carboxylate has a molecular weight of 208.18 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,3-oxazol-4-yl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 165462450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).