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

C7H8N6O3 — CID 66289256

IUPACethyl 3-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2nonc2N)n[nH]1
InChIInChI=1S/C7H8N6O3/c1-2-15-7(14)6-9-5(10-11-6)3-4(8)13-16-12-3/h2H2,1H3,(H2,8,13)(H,9,10,11)
InChIKeyQBHFNUUFRUGFEH-UHFFFAOYSA-N
MW224.18 g/mol
LogP-0.39
Rot. Bonds3

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

ethyl 3-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazole-5-carboxylate (PubChem CID 66289256) has the molecular formula C7H8N6O3 and a molecular weight of 224.18 g/mol. Its IUPAC name is ethyl 3-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazole-5-carboxylate
PubChem CID66289256
Molecular FormulaC7H8N6O3
Molecular Weight224.18 g/mol
Exact Mass224.07
IUPAC Nameethyl 3-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2nonc2N)n[nH]1
InChIInChI=1S/C7H8N6O3/c1-2-15-7(14)6-9-5(10-11-6)3-4(8)13-16-12-3/h2H2,1H3,(H2,8,13)(H,9,10,11)
InChIKeyQBHFNUUFRUGFEH-UHFFFAOYSA-N
XLogP-0.39
TPSA132.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazole-5-carboxylate (CID 66289256) is ethyl 3-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazole-5-carboxylate is CCOC(=O)c1nc(-c2nonc2N)n[nH]1.
What is the InChIKey of ethyl 3-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is QBHFNUUFRUGFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N6O3/c1-2-15-7(14)6-9-5(10-11-6)3-4(8)13-16-12-3/h2H2,1H3,(H2,8,13)(H,9,10,11).
What are the key properties of ethyl 3-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 224.18 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 66289256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).