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

C21H17F3N8O3 — CID 6879120

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide
SMILESCCOc1ccc(-c2c(C(=O)N/N=C/c3ccccc3C(F)(F)F)nnn2-c2nonc2N)cc1
InChIInChI=1S/C21H17F3N8O3/c1-2-34-14-9-7-12(8-10-14)17-16(27-31-32(17)19-18(25)29-35-30-19)20(33)28-26-11-13-5-3-4-6-15(13)21(22,23)24/h3-11H,2H2,1H3,(H2,25,29)(H,28,33)/b26-11+
InChIKeyRUHNKUYPGWICJW-KBKYJPHKSA-N
MW486.41 g/mol
LogP3.08
Rot. Bonds7

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide (PubChem CID 6879120) has the molecular formula C21H17F3N8O3 and a molecular weight of 486.41 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide
PubChem CID6879120
Molecular FormulaC21H17F3N8O3
Molecular Weight486.41 g/mol
Exact Mass486.14
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide
SMILESCCOc1ccc(-c2c(C(=O)N/N=C/c3ccccc3C(F)(F)F)nnn2-c2nonc2N)cc1
InChIInChI=1S/C21H17F3N8O3/c1-2-34-14-9-7-12(8-10-14)17-16(27-31-32(17)19-18(25)29-35-30-19)20(33)28-26-11-13-5-3-4-6-15(13)21(22,23)24/h3-11H,2H2,1H3,(H2,25,29)(H,28,33)/b26-11+
InChIKeyRUHNKUYPGWICJW-KBKYJPHKSA-N
XLogP3.08
TPSA146.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 53.08
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-[(2-nitrophenyl)methylideneamino]triazole-4-carboxamide
CID 4859094
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-[(E)-(5-methylfuran-2-yl)methylideneamino]triazole-4-carboxamide
CID 6881485
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-[(Z)-(4-propan-2-ylphenyl)methylideneamino]triazole-4-carboxamide
CID 6375440
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-ethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide
CID 6868927
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-[(E)-(2-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 6897171
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chlorophenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
CID 6889546
[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)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-(4-propoxyphenyl)triazole-4-carboxamide
CID 6878078
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-(4-propoxyphenyl)triazole-4-carboxamide
CID 6886306

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide (CID 6879120) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide is CCOc1ccc(-c2c(C(=O)N/N=C/c3ccccc3C(F)(F)F)nnn2-c2nonc2N)cc1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide?
The InChIKey is RUHNKUYPGWICJW-KBKYJPHKSA-N. The full InChI is InChI=1S/C21H17F3N8O3/c1-2-34-14-9-7-12(8-10-14)17-16(27-31-32(17)19-18(25)29-35-30-19)20(33)28-26-11-13-5-3-4-6-15(13)21(22,23)24/h3-11H,2H2,1H3,(H2,25,29)(H,28,33)/b26-11+.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide has a molecular weight of 486.41 g/mol, XLogP of 3.08, 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)-5-(4-ethoxyphenyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 6879120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).