ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]triazole-4-carboxylate

C17H21N9O3 — CID 1254066

IUPACethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2nonc2N)c1CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H21N9O3/c1-2-28-17(27)14-12(26(23-20-14)16-15(18)21-29-22-16)11-24-7-9-25(10-8-24)13-5-3-4-6-19-13/h3-6H,2,7-11H2,1H3,(H2,18,21)
InChIKeyZZRWCLRMRIFVSD-UHFFFAOYSA-N
MW399.42 g/mol
LogP0.13
Rot. Bonds6

About ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]triazole-4-carboxylate

ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]triazole-4-carboxylate (PubChem CID 1254066) has the molecular formula C17H21N9O3 and a molecular weight of 399.42 g/mol. Its IUPAC name is ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]triazole-4-carboxylate
PubChem CID1254066
Molecular FormulaC17H21N9O3
Molecular Weight399.42 g/mol
Exact Mass399.18
IUPAC Nameethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2nonc2N)c1CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H21N9O3/c1-2-28-17(27)14-12(26(23-20-14)16-15(18)21-29-22-16)11-24-7-9-25(10-8-24)13-5-3-4-6-19-13/h3-6H,2,7-11H2,1H3,(H2,18,21)
InChIKeyZZRWCLRMRIFVSD-UHFFFAOYSA-N
XLogP0.13
TPSA141.32 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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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
ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperazin-1-ylmethyl)triazole-4-carboxylate
CID 23740138
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]triazole-4-carboxylic acid
CID 22333249
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxylic acid
CID 1205231
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)-N-[(E)-pyridin-2-ylmethylideneamino]triazole-4-carboxamide
CID 6877478
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
CID 11760761
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazole-4-carboxylate
CID 2242929
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 5166130
ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)triazole-4-carboxylate
CID 1263575
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide
CID 46502664
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide
CID 135909200
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide
CID 3493737

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]triazole-4-carboxylate (CID 1254066) is ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(-c2nonc2N)c1CN1CCN(c2ccccn2)CC1.
What is the InChIKey of ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]triazole-4-carboxylate?
The InChIKey is ZZRWCLRMRIFVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N9O3/c1-2-28-17(27)14-12(26(23-20-14)16-15(18)21-29-22-16)11-24-7-9-25(10-8-24)13-5-3-4-6-19-13/h3-6H,2,7-11H2,1H3,(H2,18,21).
What are the key properties of ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]triazole-4-carboxylate?
ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]triazole-4-carboxylate has a molecular weight of 399.42 g/mol, XLogP of 0.13, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 1254066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).