ethyl 5-[1-(2-aminoethyl)triazol-4-yl]-1,2,4-oxadiazole-3-carboxylate

C9H12N6O3 — CID 112631666

IUPACethyl 5-[1-(2-aminoethyl)triazol-4-yl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2cn(CCN)nn2)n1
InChIInChI=1S/C9H12N6O3/c1-2-17-9(16)7-11-8(18-13-7)6-5-15(4-3-10)14-12-6/h5H,2-4,10H2,1H3
InChIKeyRFQPGORIHKEDPT-UHFFFAOYSA-N
MW252.23 g/mol
LogP-0.54
Rot. Bonds5

About ethyl 5-[1-(2-aminoethyl)triazol-4-yl]-1,2,4-oxadiazole-3-carboxylate

ethyl 5-[1-(2-aminoethyl)triazol-4-yl]-1,2,4-oxadiazole-3-carboxylate (PubChem CID 112631666) has the molecular formula C9H12N6O3 and a molecular weight of 252.23 g/mol. Its IUPAC name is ethyl 5-[1-(2-aminoethyl)triazol-4-yl]-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-(2-aminoethyl)triazol-4-yl]-1,2,4-oxadiazole-3-carboxylate
PubChem CID112631666
Molecular FormulaC9H12N6O3
Molecular Weight252.23 g/mol
Exact Mass252.10
IUPAC Nameethyl 5-[1-(2-aminoethyl)triazol-4-yl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2cn(CCN)nn2)n1
InChIInChI=1S/C9H12N6O3/c1-2-17-9(16)7-11-8(18-13-7)6-5-15(4-3-10)14-12-6/h5H,2-4,10H2,1H3
InChIKeyRFQPGORIHKEDPT-UHFFFAOYSA-N
XLogP-0.54
TPSA121.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
CID 79613967
2-[4-[3-(6-methoxypyridazin-3-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
CID 103372724
ethyl 5-[5-(methoxymethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazole-3-carboxylate
CID 66157601
ethyl 5-(4-cyano-1-methylpyrrol-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 106526585
ethyl 5-(3,5-dimethylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379679
ethyl 5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylate;5-(1,2-oxazol-3-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 70982255
2-[4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
CID 107917721
ethyl 5-(3,5-diaminophenyl)-1,2,4-oxadiazole-3-carboxylate
CID 114003779
ethyl 5-pyridin-4-yl-1,2,4-oxadiazole-3-carboxylate
CID 19959194
5-(1-methyltriazol-4-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 130521162
2-[4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
CID 115385315
ethyl 5-(2,5-dimethylfuran-3-yl)-1,2,4-oxadiazole-3-carboxylate
CID 63379548

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-(2-aminoethyl)triazol-4-yl]-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-[1-(2-aminoethyl)triazol-4-yl]-1,2,4-oxadiazole-3-carboxylate (CID 112631666) is ethyl 5-[1-(2-aminoethyl)triazol-4-yl]-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[1-(2-aminoethyl)triazol-4-yl]-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-[1-(2-aminoethyl)triazol-4-yl]-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(-c2cn(CCN)nn2)n1.
What is the InChIKey of ethyl 5-[1-(2-aminoethyl)triazol-4-yl]-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is RFQPGORIHKEDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O3/c1-2-17-9(16)7-11-8(18-13-7)6-5-15(4-3-10)14-12-6/h5H,2-4,10H2,1H3.
What are the key properties of ethyl 5-[1-(2-aminoethyl)triazol-4-yl]-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-[1-(2-aminoethyl)triazol-4-yl]-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 252.23 g/mol, XLogP of -0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-(2-aminoethyl)triazol-4-yl]-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 112631666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).