1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide

C17H20N8O5 — CID 4623433

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide
SMILESCCc1c(C(=O)NN=Cc2cc(OC)c(OC)c(OC)c2)nnn1-c1nonc1N
InChIInChI=1S/C17H20N8O5/c1-5-10-13(20-24-25(10)16-15(18)22-30-23-16)17(26)21-19-8-9-6-11(27-2)14(29-4)12(7-9)28-3/h6-8H,5H2,1-4H3,(H2,18,22)(H,21,26)
InChIKeyHIJPZANOWSUEFM-UHFFFAOYSA-N
MW416.40 g/mol
LogP0.58
Rot. Bonds8

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide (PubChem CID 4623433) has the molecular formula C17H20N8O5 and a molecular weight of 416.40 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide
PubChem CID4623433
Molecular FormulaC17H20N8O5
Molecular Weight416.40 g/mol
Exact Mass416.16
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide
SMILESCCc1c(C(=O)NN=Cc2cc(OC)c(OC)c(OC)c2)nnn1-c1nonc1N
InChIInChI=1S/C17H20N8O5/c1-5-10-13(20-24-25(10)16-15(18)22-30-23-16)17(26)21-19-8-9-6-11(27-2)14(29-4)12(7-9)28-3/h6-8H,5H2,1-4H3,(H2,18,22)(H,21,26)
InChIKeyHIJPZANOWSUEFM-UHFFFAOYSA-N
XLogP0.58
TPSA164.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.40
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-[(dipropylamino)methyl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 92650895
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-ethyltriazole-4-carboxamide
CID 135721440
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide
CID 6110669
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 2024271
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)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5-[(dimethylamino)methyl]triazole-4-carboxamide
CID 6889018
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 46500267
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-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 5166130
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide
CID 92963003
methyl 4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]benzoate
CID 3847404
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 136846243

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide (CID 4623433) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide is CCc1c(C(=O)NN=Cc2cc(OC)c(OC)c(OC)c2)nnn1-c1nonc1N.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide?
The InChIKey is HIJPZANOWSUEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O5/c1-5-10-13(20-24-25(10)16-15(18)22-30-23-16)17(26)21-19-8-9-6-11(27-2)14(29-4)12(7-9)28-3/h6-8H,5H2,1-4H3,(H2,18,22)(H,21,26).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide has a molecular weight of 416.40 g/mol, XLogP of 0.58, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 4623433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).