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

C23H24N8O3 — CID 6375440

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide
SMILESCCOc1ccc(-c2c(C(=O)N/N=C\c3ccc(C(C)C)cc3)nnn2-c2nonc2N)cc1
InChIInChI=1S/C23H24N8O3/c1-4-33-18-11-9-17(10-12-18)20-19(26-30-31(20)22-21(24)28-34-29-22)23(32)27-25-13-15-5-7-16(8-6-15)14(2)3/h5-14H,4H2,1-3H3,(H2,24,28)(H,27,32)/b25-13-
InChIKeyOAEBVYQJNZHSTR-MXAYSNPKSA-N
MW460.50 g/mol
LogP3.19
Rot. Bonds8

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide (PubChem CID 6375440) has the molecular formula C23H24N8O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide
PubChem CID6375440
Molecular FormulaC23H24N8O3
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide
SMILESCCOc1ccc(-c2c(C(=O)N/N=C\c3ccc(C(C)C)cc3)nnn2-c2nonc2N)cc1
InChIInChI=1S/C23H24N8O3/c1-4-33-18-11-9-17(10-12-18)20-19(26-30-31(20)22-21(24)28-34-29-22)23(32)27-25-13-15-5-7-16(8-6-15)14(2)3/h5-14H,4H2,1-3H3,(H2,24,28)(H,27,32)/b25-13-
InChIKeyOAEBVYQJNZHSTR-MXAYSNPKSA-N
XLogP3.19
TPSA146.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.19
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)-N-[(E)-(4-bromophenyl)methylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide
CID 6887507
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-propan-2-yl-N-[(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide
CID 2006695
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)-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
methyl 4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoate
CID 3711225

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide (CID 6375440) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide is CCOc1ccc(-c2c(C(=O)N/N=C\c3ccc(C(C)C)cc3)nnn2-c2nonc2N)cc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide?
The InChIKey is OAEBVYQJNZHSTR-MXAYSNPKSA-N. The full InChI is InChI=1S/C23H24N8O3/c1-4-33-18-11-9-17(10-12-18)20-19(26-30-31(20)22-21(24)28-34-29-22)23(32)27-25-13-15-5-7-16(8-6-15)14(2)3/h5-14H,4H2,1-3H3,(H2,24,28)(H,27,32)/b25-13-.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide has a molecular weight of 460.50 g/mol, XLogP of 3.19, 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-(4-ethoxyphenyl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 6375440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).