1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(4-phenylphenyl)methylideneamino]triazole-4-carboxamide

C26H22N8O3 — CID 3720863

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(4-phenylphenyl)methylideneamino]triazole-4-carboxamide
SMILESCCOc1cccc(-c2c(C(=O)NN=Cc3ccc(-c4ccccc4)cc3)nnn2-c2nonc2N)c1
InChIInChI=1S/C26H22N8O3/c1-2-36-21-10-6-9-20(15-21)23-22(29-33-34(23)25-24(27)31-37-32-25)26(35)30-28-16-17-11-13-19(14-12-17)18-7-4-3-5-8-18/h3-16H,2H2,1H3,(H2,27,31)(H,30,35)
InChIKeyZAQAYZQVUKABOL-UHFFFAOYSA-N
MW494.52 g/mol
LogP3.73
Rot. Bonds8

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(4-phenylphenyl)methylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(4-phenylphenyl)methylideneamino]triazole-4-carboxamide (PubChem CID 3720863) has the molecular formula C26H22N8O3 and a molecular weight of 494.52 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(4-phenylphenyl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(4-phenylphenyl)methylideneamino]triazole-4-carboxamide
PubChem CID3720863
Molecular FormulaC26H22N8O3
Molecular Weight494.52 g/mol
Exact Mass494.18
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(4-phenylphenyl)methylideneamino]triazole-4-carboxamide
SMILESCCOc1cccc(-c2c(C(=O)NN=Cc3ccc(-c4ccccc4)cc3)nnn2-c2nonc2N)c1
InChIInChI=1S/C26H22N8O3/c1-2-36-21-10-6-9-20(15-21)23-22(29-33-34(23)25-24(27)31-37-32-25)26(35)30-28-16-17-11-13-19(14-12-17)18-7-4-3-5-8-18/h3-16H,2H2,1H3,(H2,27,31)(H,30,35)
InChIKeyZAQAYZQVUKABOL-UHFFFAOYSA-N
XLogP3.73
TPSA146.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(4-phenylphenyl)methylideneamino]triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]triazole-4-carboxamide
CID 136732610
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(dimethylamino)phenyl]methylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide
CID 3850818
methyl 4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoate
CID 3711225
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)-5-(4-ethoxyphenyl)-N-[(E)-(4-fluorophenyl)methylideneamino]triazole-4-carboxamide
CID 6886019
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide
CID 6887507
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(dimethylamino)phenyl]methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
CID 2040838
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]triazole-4-carboxamide
CID 6064850
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide
CID 6375440
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)-5-(3-ethoxyphenyl)-N-[1-(2-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide
CID 3725026
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
CID 6878145

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(4-phenylphenyl)methylideneamino]triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(4-phenylphenyl)methylideneamino]triazole-4-carboxamide (CID 3720863) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(4-phenylphenyl)methylideneamino]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(4-phenylphenyl)methylideneamino]triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(4-phenylphenyl)methylideneamino]triazole-4-carboxamide is CCOc1cccc(-c2c(C(=O)NN=Cc3ccc(-c4ccccc4)cc3)nnn2-c2nonc2N)c1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(4-phenylphenyl)methylideneamino]triazole-4-carboxamide?
The InChIKey is ZAQAYZQVUKABOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8O3/c1-2-36-21-10-6-9-20(15-21)23-22(29-33-34(23)25-24(27)31-37-32-25)26(35)30-28-16-17-11-13-19(14-12-17)18-7-4-3-5-8-18/h3-16H,2H2,1H3,(H2,27,31)(H,30,35).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(4-phenylphenyl)methylideneamino]triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(4-phenylphenyl)methylideneamino]triazole-4-carboxamide has a molecular weight of 494.52 g/mol, XLogP of 3.73, 8 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-(3-ethoxyphenyl)-N-[(4-phenylphenyl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 3720863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).