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

C9H15N9O3 — CID 82213876

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[2-hydroxyethyl(methyl)amino]methyl]triazole-4-carbohydrazide
SMILESCN(CCO)Cc1c(C(=O)NN)nnn1-c1nonc1N
InChIInChI=1S/C9H15N9O3/c1-17(2-3-19)4-5-6(9(20)12-11)13-16-18(5)8-7(10)14-21-15-8/h19H,2-4,11H2,1H3,(H2,10,14)(H,12,20)
InChIKeyIXDVFMUGOKCQQY-UHFFFAOYSA-N
MW297.28 g/mol
LogP-2.74
Rot. Bonds6

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[2-hydroxyethyl(methyl)amino]methyl]triazole-4-carbohydrazide (PubChem CID 82213876) has the molecular formula C9H15N9O3 and a molecular weight of 297.28 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[2-hydroxyethyl(methyl)amino]methyl]triazole-4-carbohydrazide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[2-hydroxyethyl(methyl)amino]methyl]triazole-4-carbohydrazide
PubChem CID82213876
Molecular FormulaC9H15N9O3
Molecular Weight297.28 g/mol
Exact Mass297.13
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[2-hydroxyethyl(methyl)amino]methyl]triazole-4-carbohydrazide
SMILESCN(CCO)Cc1c(C(=O)NN)nnn1-c1nonc1N
InChIInChI=1S/C9H15N9O3/c1-17(2-3-19)4-5-6(9(20)12-11)13-16-18(5)8-7(10)14-21-15-8/h19H,2-4,11H2,1H3,(H2,10,14)(H,12,20)
InChIKeyIXDVFMUGOKCQQY-UHFFFAOYSA-N
XLogP-2.74
TPSA174.24 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.28
LogP ≤ 5-2.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[2-hydroxyethyl(methyl)amino]methyl]triazole-4-carbohydrazide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[2-hydroxyethyl(methyl)amino]methyl]triazole-4-carbohydrazide (CID 82213876) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[2-hydroxyethyl(methyl)amino]methyl]triazole-4-carbohydrazide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[2-hydroxyethyl(methyl)amino]methyl]triazole-4-carbohydrazide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[2-hydroxyethyl(methyl)amino]methyl]triazole-4-carbohydrazide is CN(CCO)Cc1c(C(=O)NN)nnn1-c1nonc1N.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[2-hydroxyethyl(methyl)amino]methyl]triazole-4-carbohydrazide?
The InChIKey is IXDVFMUGOKCQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N9O3/c1-17(2-3-19)4-5-6(9(20)12-11)13-16-18(5)8-7(10)14-21-15-8/h19H,2-4,11H2,1H3,(H2,10,14)(H,12,20).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[2-hydroxyethyl(methyl)amino]methyl]triazole-4-carbohydrazide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[2-hydroxyethyl(methyl)amino]methyl]triazole-4-carbohydrazide has a molecular weight of 297.28 g/mol, XLogP of -2.74, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[2-hydroxyethyl(methyl)amino]methyl]triazole-4-carbohydrazide is sourced from PubChem (CID 82213876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).