1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyltriazole-4-carboxamide

C22H30N8O3 — CID 135721440

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyltriazole-4-carboxamide
SMILESCCc1c(C(=O)N/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nnn1-c1nonc1N
InChIInChI=1S/C22H30N8O3/c1-8-15-16(25-29-30(15)19-18(23)27-33-28-19)20(32)26-24-11-12-9-13(21(2,3)4)17(31)14(10-12)22(5,6)7/h9-11,31H,8H2,1-7H3,(H2,23,27)(H,26,32)/b24-11+
InChIKeyRDONKDSTGOIPLZ-BHGWPJFGSA-N
MW454.54 g/mol
LogP2.86
Rot. Bonds5

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyltriazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyltriazole-4-carboxamide (PubChem CID 135721440) has the molecular formula C22H30N8O3 and a molecular weight of 454.54 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyltriazole-4-carboxamide
PubChem CID135721440
Molecular FormulaC22H30N8O3
Molecular Weight454.54 g/mol
Exact Mass454.24
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyltriazole-4-carboxamide
SMILESCCc1c(C(=O)N/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nnn1-c1nonc1N
InChIInChI=1S/C22H30N8O3/c1-8-15-16(25-29-30(15)19-18(23)27-33-28-19)20(32)26-24-11-12-9-13(21(2,3)4)17(31)14(10-12)22(5,6)7/h9-11,31H,8H2,1-7H3,(H2,23,27)(H,26,32)/b24-11+
InChIKeyRDONKDSTGOIPLZ-BHGWPJFGSA-N
XLogP2.86
TPSA157.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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)-5-[[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium
CID 135659359
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide
CID 136803470
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 4623433
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-[(dimethylamino)methyl]triazole-4-carboxamide
CID 135538884
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide
CID 6166969
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(E)-(2-fluorophenyl)methylideneamino]triazole-4-carboxamide
CID 126457037
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyl-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide
CID 6868554
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(4-methylpiperazin-1-yl)methyl]triazole-4-carboxamide
CID 135909200
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 6891340
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 6890913
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-benzylideneamino]triazole-4-carboxamide
CID 6878175
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 135606501

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyltriazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyltriazole-4-carboxamide (CID 135721440) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyltriazole-4-carboxamide is CCc1c(C(=O)N/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nnn1-c1nonc1N.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyltriazole-4-carboxamide?
The InChIKey is RDONKDSTGOIPLZ-BHGWPJFGSA-N. The full InChI is InChI=1S/C22H30N8O3/c1-8-15-16(25-29-30(15)19-18(23)27-33-28-19)20(32)26-24-11-12-9-13(21(2,3)4)17(31)14(10-12)22(5,6)7/h9-11,31H,8H2,1-7H3,(H2,23,27)(H,26,32)/b24-11+.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyltriazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyltriazole-4-carboxamide has a molecular weight of 454.54 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 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)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyltriazole-4-carboxamide is sourced from PubChem (CID 135721440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).