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

C12H18N8O3 — CID 23740138

IUPACethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperazin-1-ylmethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2nonc2N)c1CN1CCNCC1
InChIInChI=1S/C12H18N8O3/c1-2-22-12(21)9-8(7-19-5-3-14-4-6-19)20(18-15-9)11-10(13)16-23-17-11/h14H,2-7H2,1H3,(H2,13,16)
InChIKeyJNBBLRYTRRPUBL-UHFFFAOYSA-N
MW322.33 g/mol
LogP-1.19
Rot. Bonds5

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

ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperazin-1-ylmethyl)triazole-4-carboxylate (PubChem CID 23740138) has the molecular formula C12H18N8O3 and a molecular weight of 322.33 g/mol. Its IUPAC name is ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperazin-1-ylmethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperazin-1-ylmethyl)triazole-4-carboxylate
PubChem CID23740138
Molecular FormulaC12H18N8O3
Molecular Weight322.33 g/mol
Exact Mass322.15
IUPAC Nameethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperazin-1-ylmethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2nonc2N)c1CN1CCNCC1
InChIInChI=1S/C12H18N8O3/c1-2-22-12(21)9-8(7-19-5-3-14-4-6-19)20(18-15-9)11-10(13)16-23-17-11/h14H,2-7H2,1H3,(H2,13,16)
InChIKeyJNBBLRYTRRPUBL-UHFFFAOYSA-N
XLogP-1.19
TPSA137.22 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.33
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperazin-1-ylmethyl)triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]triazole-4-carboxylate
CID 10273380
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]triazole-4-carboxylic acid
CID 22333249
ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]triazole-4-carboxylate
CID 1254066
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxylic acid
CID 1205231
ethyl 5-(morpholin-4-ylmethyl)-1-(4-pyrrol-1-yl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate
CID 1258446
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazole-4-carboxylate
CID 2242929
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)triazole-4-carboxylate
CID 685069
ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2,3-dimethylphenoxy)methyl]triazole-4-carboxylate
CID 17085553
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)triazole-4-carboxamide
CID 1201476
1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethanone
CID 538912
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[2-(4-fluorophenyl)ethyl]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide
CID 142136453
ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzoxazol-2-ylsulfanylmethyl)triazole-4-carboxylate
CID 2230921

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperazin-1-ylmethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperazin-1-ylmethyl)triazole-4-carboxylate (CID 23740138) is ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperazin-1-ylmethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperazin-1-ylmethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperazin-1-ylmethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(-c2nonc2N)c1CN1CCNCC1.
What is the InChIKey of ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperazin-1-ylmethyl)triazole-4-carboxylate?
The InChIKey is JNBBLRYTRRPUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N8O3/c1-2-22-12(21)9-8(7-19-5-3-14-4-6-19)20(18-15-9)11-10(13)16-23-17-11/h14H,2-7H2,1H3,(H2,13,16).
What are the key properties of ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperazin-1-ylmethyl)triazole-4-carboxylate?
ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperazin-1-ylmethyl)triazole-4-carboxylate has a molecular weight of 322.33 g/mol, XLogP of -1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperazin-1-ylmethyl)triazole-4-carboxylate is sourced from PubChem (CID 23740138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).