3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide

C21H20N8O3 — CID 3599070

IUPAC3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide
SMILESCCOc1ccc(C(C)=NNC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)cc1
InChIInChI=1S/C21H20N8O3/c1-3-31-16-11-9-14(10-12-16)13(2)23-25-21(30)18-17(15-7-5-4-6-8-15)24-28-29(18)20-19(22)26-32-27-20/h4-12H,3H2,1-2H3,(H2,22,26)(H,25,30)
InChIKeyOPUDIBOZVUIAML-UHFFFAOYSA-N
MW432.44 g/mol
LogP2.45
Rot. Bonds7

About 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide (PubChem CID 3599070) has the molecular formula C21H20N8O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide
PubChem CID3599070
Molecular FormulaC21H20N8O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC Name3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide
SMILESCCOc1ccc(C(C)=NNC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)cc1
InChIInChI=1S/C21H20N8O3/c1-3-31-16-11-9-14(10-12-16)13(2)23-25-21(30)18-17(15-7-5-4-6-8-15)24-28-29(18)20-19(22)26-32-27-20/h4-12H,3H2,1-2H3,(H2,22,26)(H,25,30)
InChIKeyOPUDIBOZVUIAML-UHFFFAOYSA-N
XLogP2.45
TPSA146.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.45
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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-phenyltriazole-4-carboxamide
CID 3855470
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenoxymethyl)-N-(1-phenylethylideneamino)triazole-4-carboxamide
CID 3400111
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-(phenoxymethyl)triazole-4-carboxamide
CID 135849242
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-phenylmethoxyphenyl)ethylideneamino]-5-propyltriazole-4-carboxamide
CID 5162896
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxyphenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
CID 3987238
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 44726469
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide
CID 3751521
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide
CID 135625899
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxy-3-methoxyphenyl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide
CID 3717927
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
CID 4176425
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
CID 4182012
[4-[N-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)triazole-4-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
CID 3861364

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide?
The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide (CID 3599070) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide.
What is the SMILES notation for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide?
The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide is CCOc1ccc(C(C)=NNC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)cc1.
What is the InChIKey of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide?
The InChIKey is OPUDIBOZVUIAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O3/c1-3-31-16-11-9-14(10-12-16)13(2)23-25-21(30)18-17(15-7-5-4-6-8-15)24-28-29(18)20-19(22)26-32-27-20/h4-12H,3H2,1-2H3,(H2,22,26)(H,25,30).
What are the key properties of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide?
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide has a molecular weight of 432.44 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide is sourced from PubChem (CID 3599070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).