1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]triazole-4-carboxylic acid

C12H18N8O3 — CID 22333249

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]triazole-4-carboxylic acid
SMILESCCN1CCN(Cc2c(C(=O)O)nnn2-c2nonc2N)CC1
InChIInChI=1S/C12H18N8O3/c1-2-18-3-5-19(6-4-18)7-8-9(12(21)22)14-17-20(8)11-10(13)15-23-16-11/h2-7H2,1H3,(H2,13,15)(H,21,22)
InChIKeyPCUMVISNMKDZRV-UHFFFAOYSA-N
MW322.33 g/mol
LogP-0.93
Rot. Bonds5

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]triazole-4-carboxylic acid

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]triazole-4-carboxylic acid (PubChem CID 22333249) has the molecular formula C12H18N8O3 and a molecular weight of 322.33 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]triazole-4-carboxylic acid
PubChem CID22333249
Molecular FormulaC12H18N8O3
Molecular Weight322.33 g/mol
Exact Mass322.15
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]triazole-4-carboxylic acid
SMILESCCN1CCN(Cc2c(C(=O)O)nnn2-c2nonc2N)CC1
InChIInChI=1S/C12H18N8O3/c1-2-18-3-5-19(6-4-18)7-8-9(12(21)22)14-17-20(8)11-10(13)15-23-16-11/h2-7H2,1H3,(H2,13,15)(H,21,22)
InChIKeyPCUMVISNMKDZRV-UHFFFAOYSA-N
XLogP-0.93
TPSA139.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]triazole-4-carboxylic acid (CID 22333249) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]triazole-4-carboxylic acid is CCN1CCN(Cc2c(C(=O)O)nnn2-c2nonc2N)CC1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is PCUMVISNMKDZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N8O3/c1-2-18-3-5-19(6-4-18)7-8-9(12(21)22)14-17-20(8)11-10(13)15-23-16-11/h2-7H2,1H3,(H2,13,15)(H,21,22).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]triazole-4-carboxylic acid?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 322.33 g/mol, XLogP of -0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 22333249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).