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

C10H15N7O4 — CID 82213880

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[ethyl(2-hydroxyethyl)amino]methyl]triazole-4-carboxylic acid
SMILESCCN(CCO)Cc1c(C(=O)O)nnn1-c1nonc1N
InChIInChI=1S/C10H15N7O4/c1-2-16(3-4-18)5-6-7(10(19)20)12-15-17(6)9-8(11)13-21-14-9/h18H,2-5H2,1H3,(H2,11,13)(H,19,20)
InChIKeyPZWGDPHVPFCCAQ-UHFFFAOYSA-N
MW297.28 g/mol
LogP-1.26
Rot. Bonds7

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[ethyl(2-hydroxyethyl)amino]methyl]triazole-4-carboxylic acid (PubChem CID 82213880) has the molecular formula C10H15N7O4 and a molecular weight of 297.28 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[ethyl(2-hydroxyethyl)amino]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[ethyl(2-hydroxyethyl)amino]methyl]triazole-4-carboxylic acid
PubChem CID82213880
Molecular FormulaC10H15N7O4
Molecular Weight297.28 g/mol
Exact Mass297.12
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[ethyl(2-hydroxyethyl)amino]methyl]triazole-4-carboxylic acid
SMILESCCN(CCO)Cc1c(C(=O)O)nnn1-c1nonc1N
InChIInChI=1S/C10H15N7O4/c1-2-16(3-4-18)5-6-7(10(19)20)12-15-17(6)9-8(11)13-21-14-9/h18H,2-5H2,1H3,(H2,11,13)(H,19,20)
InChIKeyPZWGDPHVPFCCAQ-UHFFFAOYSA-N
XLogP-1.26
TPSA156.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
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-[[ethyl(2-hydroxyethyl)amino]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[ethyl(2-hydroxyethyl)amino]methyl]triazole-4-carboxylic acid (CID 82213880) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[ethyl(2-hydroxyethyl)amino]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[ethyl(2-hydroxyethyl)amino]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[ethyl(2-hydroxyethyl)amino]methyl]triazole-4-carboxylic acid is CCN(CCO)Cc1c(C(=O)O)nnn1-c1nonc1N.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[ethyl(2-hydroxyethyl)amino]methyl]triazole-4-carboxylic acid?
The InChIKey is PZWGDPHVPFCCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N7O4/c1-2-16(3-4-18)5-6-7(10(19)20)12-15-17(6)9-8(11)13-21-14-9/h18H,2-5H2,1H3,(H2,11,13)(H,19,20).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[ethyl(2-hydroxyethyl)amino]methyl]triazole-4-carboxylic acid?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[ethyl(2-hydroxyethyl)amino]methyl]triazole-4-carboxylic acid has a molecular weight of 297.28 g/mol, XLogP of -1.26, 7 rotatable bonds, 3 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-[[ethyl(2-hydroxyethyl)amino]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 82213880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).