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

C13H12N8O4 — CID 175318365

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide
SMILESCOc1cccc(C=NNC(=O)c2cn(-c3nonc3N)nn2)c1O
InChIInChI=1S/C13H12N8O4/c1-24-9-4-2-3-7(10(9)22)5-15-17-13(23)8-6-21(20-16-8)12-11(14)18-25-19-12/h2-6,22H,1H3,(H2,14,18)(H,17,23)
InChIKeyHUUKKTTWWVYVST-UHFFFAOYSA-N
MW344.29 g/mol
LogP-0.29
Rot. Bonds5

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide (PubChem CID 175318365) has the molecular formula C13H12N8O4 and a molecular weight of 344.29 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide
PubChem CID175318365
Molecular FormulaC13H12N8O4
Molecular Weight344.29 g/mol
Exact Mass344.10
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide
SMILESCOc1cccc(C=NNC(=O)c2cn(-c3nonc3N)nn2)c1O
InChIInChI=1S/C13H12N8O4/c1-24-9-4-2-3-7(10(9)22)5-15-17-13(23)8-6-21(20-16-8)12-11(14)18-25-19-12/h2-6,22H,1H3,(H2,14,18)(H,17,23)
InChIKeyHUUKKTTWWVYVST-UHFFFAOYSA-N
XLogP-0.29
TPSA166.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.29
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 175602527
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide
CID 136846243
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]triazole-4-carboxamide
CID 175602525
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-chlorophenyl)methylideneamino]triazole-4-carboxamide
CID 175602536
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromophenyl)methylideneamino]triazole-4-carboxamide
CID 175602530
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide
CID 136897399
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-5-[(4-methylpiperidin-1-yl)methyl]triazole-4-carboxamide
CID 135927098
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 6897171
[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135666337
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
CID 136697524
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-methoxyphenyl)methylideneamino]-5-thiophen-2-yltriazole-4-carboxamide
CID 3657238
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methylideneamino]triazole-4-carboxamide
CID 175318332

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide (CID 175318365) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide is COc1cccc(C=NNC(=O)c2cn(-c3nonc3N)nn2)c1O.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide?
The InChIKey is HUUKKTTWWVYVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N8O4/c1-24-9-4-2-3-7(10(9)22)5-15-17-13(23)8-6-21(20-16-8)12-11(14)18-25-19-12/h2-6,22H,1H3,(H2,14,18)(H,17,23).
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide has a molecular weight of 344.29 g/mol, XLogP of -0.29, 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-[(2-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 175318365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).