1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide

C15H16N8O4 — CID 135684040

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide
SMILESCOc1cc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2C)ccc1O
InChIInChI=1S/C15H16N8O4/c1-7(9-4-5-10(24)11(6-9)26-3)17-19-15(25)12-8(2)23(22-18-12)14-13(16)20-27-21-14/h4-6,24H,1-3H3,(H2,16,20)(H,19,25)/b17-7+
InChIKeyVTTWJQPZRWZSHL-REZTVBANSA-N
MW372.35 g/mol
LogP0.41
Rot. Bonds5

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide (PubChem CID 135684040) has the molecular formula C15H16N8O4 and a molecular weight of 372.35 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide
PubChem CID135684040
Molecular FormulaC15H16N8O4
Molecular Weight372.35 g/mol
Exact Mass372.13
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide
SMILESCOc1cc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2C)ccc1O
InChIInChI=1S/C15H16N8O4/c1-7(9-4-5-10(24)11(6-9)26-3)17-19-15(25)12-8(2)23(22-18-12)14-13(16)20-27-21-14/h4-6,24H,1-3H3,(H2,16,20)(H,19,25)/b17-7+
InChIKeyVTTWJQPZRWZSHL-REZTVBANSA-N
XLogP0.41
TPSA166.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.35
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
CID 135484323
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide
CID 135651391
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]triazole-4-carboxamide
CID 5146894
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxy-3-methoxyphenyl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide
CID 3717927
4-[(E)-[1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylidenehydrazinylidene]methyl]-2-methoxyphenol
CID 135688455
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-methoxyphenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide
CID 3716799
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-hydroxyphenyl)ethylideneamino]-5-propyltriazole-4-carboxamide
CID 3303161
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-(phenoxymethyl)triazole-4-carboxamide
CID 135849242
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(3,4-dichlorophenyl)ethylideneamino]-5-propan-2-yltriazole-4-carboxamide
CID 5198507
N-[1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylideneamino]pyridine-3-carboxamide
CID 4672585
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
CID 6064749

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide (CID 135684040) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide is COc1cc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2C)ccc1O.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide?
The InChIKey is VTTWJQPZRWZSHL-REZTVBANSA-N. The full InChI is InChI=1S/C15H16N8O4/c1-7(9-4-5-10(24)11(6-9)26-3)17-19-15(25)12-8(2)23(22-18-12)14-13(16)20-27-21-14/h4-6,24H,1-3H3,(H2,16,20)(H,19,25)/b17-7+.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide has a molecular weight of 372.35 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 135684040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).