1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]triazole-4-carboxamide

C21H16N8O6 — CID 6102965

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]triazole-4-carboxamide
SMILESC/C(=N/NC(=O)c1nnn(-c2nonc2N)c1-c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H16N8O6/c1-10(11-2-4-13-15(6-11)33-8-31-13)23-25-21(30)17-18(12-3-5-14-16(7-12)34-9-32-14)29(28-24-17)20-19(22)26-35-27-20/h2-7H,8-9H2,1H3,(H2,22,26)(H,25,30)/b23-10-
InChIKeyWHHUCWIDEBKYDY-RMORIDSASA-N
MW476.41 g/mol
LogP1.51
Rot. Bonds5

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]triazole-4-carboxamide (PubChem CID 6102965) has the molecular formula C21H16N8O6 and a molecular weight of 476.41 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]triazole-4-carboxamide
PubChem CID6102965
Molecular FormulaC21H16N8O6
Molecular Weight476.41 g/mol
Exact Mass476.12
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]triazole-4-carboxamide
SMILESC/C(=N/NC(=O)c1nnn(-c2nonc2N)c1-c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H16N8O6/c1-10(11-2-4-13-15(6-11)33-8-31-13)23-25-21(30)17-18(12-3-5-14-16(7-12)34-9-32-14)29(28-24-17)20-19(22)26-35-27-20/h2-7H,8-9H2,1H3,(H2,22,26)(H,25,30)/b23-10-
InChIKeyWHHUCWIDEBKYDY-RMORIDSASA-N
XLogP1.51
TPSA174.03 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.41
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-(1,3-benzodioxol-5-yl)-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide
CID 6243096
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]triazole-4-carboxamide
CID 135484378
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[1-(4-nitrophenyl)ethylideneamino]triazole-4-carboxamide
CID 5201648
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]triazole-4-carboxamide
CID 136752811
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-naphthalen-2-ylethylideneamino)-5-thiophen-2-yltriazole-4-carboxamide
CID 3800184
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxy-3-methoxyphenyl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide
CID 3717927
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]triazole-4-carboxamide
CID 6891733
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-chlorophenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
CID 3518030
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-bromophenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
CID 3356118
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
CID 135484323
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N-(propan-2-ylideneamino)triazole-4-carboxamide
CID 867443
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide
CID 135870233

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]triazole-4-carboxamide (CID 6102965) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]triazole-4-carboxamide is C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1-c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]triazole-4-carboxamide?
The InChIKey is WHHUCWIDEBKYDY-RMORIDSASA-N. The full InChI is InChI=1S/C21H16N8O6/c1-10(11-2-4-13-15(6-11)33-8-31-13)23-25-21(30)17-18(12-3-5-14-16(7-12)34-9-32-14)29(28-24-17)20-19(22)26-35-27-20/h2-7H,8-9H2,1H3,(H2,22,26)(H,25,30)/b23-10-.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]triazole-4-carboxamide has a molecular weight of 476.41 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 6102965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).