1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide

C22H21FN8O3 — CID 6890647

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide
SMILESCc1cc(C)c(/C=N/NC(=O)c2nnn(-c3nonc3N)c2COc2ccc(F)cc2)c(C)c1
InChIInChI=1S/C22H21FN8O3/c1-12-8-13(2)17(14(3)9-12)10-25-27-22(32)19-18(11-33-16-6-4-15(23)5-7-16)31(30-26-19)21-20(24)28-34-29-21/h4-10H,11H2,1-3H3,(H2,24,28)(H,27,32)/b25-10+
InChIKeyJBYVTEFUHVPMDR-KIBLKLHPSA-N
MW464.46 g/mol
LogP2.64
Rot. Bonds7

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide (PubChem CID 6890647) has the molecular formula C22H21FN8O3 and a molecular weight of 464.46 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide
PubChem CID6890647
Molecular FormulaC22H21FN8O3
Molecular Weight464.46 g/mol
Exact Mass464.17
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide
SMILESCc1cc(C)c(/C=N/NC(=O)c2nnn(-c3nonc3N)c2COc2ccc(F)cc2)c(C)c1
InChIInChI=1S/C22H21FN8O3/c1-12-8-13(2)17(14(3)9-12)10-25-27-22(32)19-18(11-33-16-6-4-15(23)5-7-16)31(30-26-19)21-20(24)28-34-29-21/h4-10H,11H2,1-3H3,(H2,24,28)(H,27,32)/b25-10+
InChIKeyJBYVTEFUHVPMDR-KIBLKLHPSA-N
XLogP2.64
TPSA146.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 52.64
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-methylphenyl)sulfanylmethyl]-N-[(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide
CID 3346818
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-fluorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 6891340
[4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate
CID 6183342
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-[(E)-[4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide
CID 6878118
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propyltriazole-4-carboxamide
CID 2045316
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)-5-(methoxymethyl)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]triazole-4-carboxamide
CID 46495556
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-methyltriazole-4-carboxamide
CID 3514609
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-5-(phenoxymethyl)triazole-4-carboxamide
CID 3394767
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(E)-(2-fluorophenyl)methylideneamino]triazole-4-carboxamide
CID 126457037
2-[4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 2047861

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide (CID 6890647) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide is Cc1cc(C)c(/C=N/NC(=O)c2nnn(-c3nonc3N)c2COc2ccc(F)cc2)c(C)c1.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide?
The InChIKey is JBYVTEFUHVPMDR-KIBLKLHPSA-N. The full InChI is InChI=1S/C22H21FN8O3/c1-12-8-13(2)17(14(3)9-12)10-25-27-22(32)19-18(11-33-16-6-4-15(23)5-7-16)31(30-26-19)21-20(24)28-34-29-21/h4-10H,11H2,1-3H3,(H2,24,28)(H,27,32)/b25-10+.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-fluorophenoxy)methyl]-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide has a molecular weight of 464.46 g/mol, XLogP of 2.64, 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-fluorophenoxy)methyl]-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 6890647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).