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

C20H18N8O3 — CID 6888923

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc(C)cc2)c1
InChIInChI=1S/C20H18N8O3/c1-12-6-8-14(9-7-12)17-16(23-27-28(17)19-18(21)25-31-26-19)20(29)24-22-11-13-4-3-5-15(10-13)30-2/h3-11H,1-2H3,(H2,21,25)(H,24,29)/b22-11+
InChIKeySKVUEEYXDZUHJE-SSDVNMTOSA-N
MW418.42 g/mol
LogP1.98
Rot. Bonds6

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide (PubChem CID 6888923) has the molecular formula C20H18N8O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
PubChem CID6888923
Molecular FormulaC20H18N8O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc(C)cc2)c1
InChIInChI=1S/C20H18N8O3/c1-12-6-8-14(9-7-12)17-16(23-27-28(17)19-18(21)25-31-26-19)20(29)24-22-11-13-4-3-5-15(10-13)30-2/h3-11H,1-2H3,(H2,21,25)(H,24,29)/b22-11+
InChIKeySKVUEEYXDZUHJE-SSDVNMTOSA-N
XLogP1.98
TPSA146.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 51.98
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'}

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Related Compounds

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
CID 6878278
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-(methoxymethyl)-N-[(E)-(3-methoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 92884092
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)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
CID 135630431
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 5436107
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
CID 136846234
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
CID 6878145
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(4-phenylphenyl)methylideneamino]triazole-4-carboxamide
CID 3720863
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-methoxyphenyl)methylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide
CID 3286670
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
CID 135630423

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide (CID 6888923) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide is COc1cccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc(C)cc2)c1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide?
The InChIKey is SKVUEEYXDZUHJE-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H18N8O3/c1-12-6-8-14(9-7-12)17-16(23-27-28(17)19-18(21)25-31-26-19)20(29)24-22-11-13-4-3-5-15(10-13)30-2/h3-11H,1-2H3,(H2,21,25)(H,24,29)/b22-11+.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide has a molecular weight of 418.42 g/mol, XLogP of 1.98, 6 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)-N-[(E)-(3-methoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 6888923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).