1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide

C21H20N8O5 — CID 135484323

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
SMILESCOc1cccc(-c2c(C(=O)N/N=C(\C)c3ccc(O)c(OC)c3)nnn2-c2nonc2N)c1
InChIInChI=1S/C21H20N8O5/c1-11(12-7-8-15(30)16(10-12)33-3)23-25-21(31)17-18(13-5-4-6-14(9-13)32-2)29(28-24-17)20-19(22)26-34-27-20/h4-10,30H,1-3H3,(H2,22,26)(H,25,31)/b23-11+
InChIKeyQVFLGPRRMQMELO-FOKLQQMPSA-N
MW464.44 g/mol
LogP1.78
Rot. Bonds7

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide (PubChem CID 135484323) has the molecular formula C21H20N8O5 and a molecular weight of 464.44 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
PubChem CID135484323
Molecular FormulaC21H20N8O5
Molecular Weight464.44 g/mol
Exact Mass464.16
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
SMILESCOc1cccc(-c2c(C(=O)N/N=C(\C)c3ccc(O)c(OC)c3)nnn2-c2nonc2N)c1
InChIInChI=1S/C21H20N8O5/c1-11(12-7-8-15(30)16(10-12)33-3)23-25-21(31)17-18(13-5-4-6-14(9-13)32-2)29(28-24-17)20-19(22)26-34-27-20/h4-10,30H,1-3H3,(H2,22,26)(H,25,31)/b23-11+
InChIKeyQVFLGPRRMQMELO-FOKLQQMPSA-N
XLogP1.78
TPSA175.80 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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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Related Compounds

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]triazole-4-carboxamide
CID 136752811
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-bromophenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
CID 3356118
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-chlorophenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
CID 3518030
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide
CID 5027761
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide
CID 135684040
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[1-(2-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide
CID 3725026
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-N-[(Z)-1-phenoxypropan-2-ylideneamino]triazole-4-carboxamide
CID 6035475
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(3-chlorophenyl)ethylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide
CID 3771279
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxy-3-methoxyphenyl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide
CID 3717927
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 135484318
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
CID 136846371
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide
CID 135651391

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide (CID 135484323) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide is COc1cccc(-c2c(C(=O)N/N=C(\C)c3ccc(O)c(OC)c3)nnn2-c2nonc2N)c1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide?
The InChIKey is QVFLGPRRMQMELO-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H20N8O5/c1-11(12-7-8-15(30)16(10-12)33-3)23-25-21(31)17-18(13-5-4-6-14(9-13)32-2)29(28-24-17)20-19(22)26-34-27-20/h4-10,30H,1-3H3,(H2,22,26)(H,25,31)/b23-11+.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide has a molecular weight of 464.44 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 135484323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).