1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]triazole-4-carboxamide

C22H22N8O4 — CID 135558988

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]triazole-4-carboxamide
SMILESCCOc1ccc(-c2c(C(=O)N/N=C(\CC)c3ccc(O)cc3)nnn2-c2nonc2N)cc1
InChIInChI=1S/C22H22N8O4/c1-3-17(13-5-9-15(31)10-6-13)24-26-22(32)18-19(14-7-11-16(12-8-14)33-4-2)30(29-25-18)21-20(23)27-34-28-21/h5-12,31H,3-4H2,1-2H3,(H2,23,27)(H,26,32)/b24-17+
InChIKeyBVGCOGFXQVKZKK-JJIBRWJFSA-N
MW462.47 g/mol
LogP2.55
Rot. Bonds8

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]triazole-4-carboxamide (PubChem CID 135558988) has the molecular formula C22H22N8O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]triazole-4-carboxamide
PubChem CID135558988
Molecular FormulaC22H22N8O4
Molecular Weight462.47 g/mol
Exact Mass462.18
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]triazole-4-carboxamide
SMILESCCOc1ccc(-c2c(C(=O)N/N=C(\CC)c3ccc(O)cc3)nnn2-c2nonc2N)cc1
InChIInChI=1S/C22H22N8O4/c1-3-17(13-5-9-15(31)10-6-13)24-26-22(32)18-19(14-7-11-16(12-8-14)33-4-2)30(29-25-18)21-20(23)27-34-28-21/h5-12,31H,3-4H2,1-2H3,(H2,23,27)(H,26,32)/b24-17+
InChIKeyBVGCOGFXQVKZKK-JJIBRWJFSA-N
XLogP2.55
TPSA166.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-(4-ethoxyphenyl)-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]triazole-4-carboxamide (CID 135558988) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]triazole-4-carboxamide is CCOc1ccc(-c2c(C(=O)N/N=C(\CC)c3ccc(O)cc3)nnn2-c2nonc2N)cc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]triazole-4-carboxamide?
The InChIKey is BVGCOGFXQVKZKK-JJIBRWJFSA-N. The full InChI is InChI=1S/C22H22N8O4/c1-3-17(13-5-9-15(31)10-6-13)24-26-22(32)18-19(14-7-11-16(12-8-14)33-4-2)30(29-25-18)21-20(23)27-34-28-21/h5-12,31H,3-4H2,1-2H3,(H2,23,27)(H,26,32)/b24-17+.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]triazole-4-carboxamide has a molecular weight of 462.47 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 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-(4-ethoxyphenyl)-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 135558988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).