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

C20H17BrN8O3 — CID 6887507

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide
SMILESCCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(Br)cc3)nnn2-c2nonc2N)cc1
InChIInChI=1S/C20H17BrN8O3/c1-2-31-15-9-5-13(6-10-15)17-16(24-28-29(17)19-18(22)26-32-27-19)20(30)25-23-11-12-3-7-14(21)8-4-12/h3-11H,2H2,1H3,(H2,22,26)(H,25,30)/b23-11+
InChIKeyAVMUAUCXOFEKPC-FOKLQQMPSA-N
MW497.31 g/mol
LogP2.82
Rot. Bonds7

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide (PubChem CID 6887507) has the molecular formula C20H17BrN8O3 and a molecular weight of 497.31 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide
PubChem CID6887507
Molecular FormulaC20H17BrN8O3
Molecular Weight497.31 g/mol
Exact Mass496.06
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide
SMILESCCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(Br)cc3)nnn2-c2nonc2N)cc1
InChIInChI=1S/C20H17BrN8O3/c1-2-31-15-9-5-13(6-10-15)17-16(24-28-29(17)19-18(22)26-32-27-19)20(30)25-23-11-12-3-7-14(21)8-4-12/h3-11H,2H2,1H3,(H2,22,26)(H,25,30)/b23-11+
InChIKeyAVMUAUCXOFEKPC-FOKLQQMPSA-N
XLogP2.82
TPSA146.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.31
LogP ≤ 52.82
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)-5-(4-ethoxyphenyl)-N-[(E)-(4-fluorophenyl)methylideneamino]triazole-4-carboxamide
CID 6886019
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)-5-(4-ethoxyphenyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]triazole-4-carboxamide
CID 6881485
methyl 4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-propoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoate
CID 6161411
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(4-phenylphenyl)methylideneamino]triazole-4-carboxamide
CID 3720863
[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 6888528
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)-5-(4-ethoxyphenyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide
CID 6879120
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 1035454
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 5435316
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]triazole-4-carboxamide
CID 4859094
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(dimethylamino)phenyl]methylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide
CID 3850818

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide (CID 6887507) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide is CCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(Br)cc3)nnn2-c2nonc2N)cc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide?
The InChIKey is AVMUAUCXOFEKPC-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H17BrN8O3/c1-2-31-15-9-5-13(6-10-15)17-16(24-28-29(17)19-18(22)26-32-27-19)20(30)25-23-11-12-3-7-14(21)8-4-12/h3-11H,2H2,1H3,(H2,22,26)(H,25,30)/b23-11+.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide has a molecular weight of 497.31 g/mol, XLogP of 2.82, 7 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)-(4-bromophenyl)methylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 6887507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).