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

C14H14N8O3 — CID 135625899

IUPAC3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide
SMILESC/C(=N\NC(=O)c1c(C)nnn1-c1nonc1N)c1ccc(O)cc1
InChIInChI=1S/C14H14N8O3/c1-7(9-3-5-10(23)6-4-9)16-18-14(24)11-8(2)17-21-22(11)13-12(15)19-25-20-13/h3-6,23H,1-2H3,(H2,15,19)(H,18,24)/b16-7+
InChIKeyFKFFTHREENFEFO-FRKPEAEDSA-N
MW342.32 g/mol
LogP0.40
Rot. Bonds4

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide (PubChem CID 135625899) has the molecular formula C14H14N8O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide
PubChem CID135625899
Molecular FormulaC14H14N8O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Name3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide
SMILESC/C(=N\NC(=O)c1c(C)nnn1-c1nonc1N)c1ccc(O)cc1
InChIInChI=1S/C14H14N8O3/c1-7(9-3-5-10(23)6-4-9)16-18-14(24)11-8(2)17-21-22(11)13-12(15)19-25-20-13/h3-6,23H,1-2H3,(H2,15,19)(H,18,24)/b16-7+
InChIKeyFKFFTHREENFEFO-FRKPEAEDSA-N
XLogP0.40
TPSA157.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 50.40
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-methyl-N-(1-pyridin-4-ylethylideneamino)triazole-4-carboxamide
CID 3772279
3-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide
CID 3761205
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
CID 136722921
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-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-[(4-methylphenyl)sulfanylmethyl]triazole-4-carboxamide
CID 135484251
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
CID 135484321
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide
CID 3599070
3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide
CID 3328772
3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-1-(3-hydroxyphenyl)ethylideneamino]triazole-4-carboxamide;hydrochloride
CID 45053896
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)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide
CID 135684040

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide?
The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide (CID 135625899) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide is C/C(=N\NC(=O)c1c(C)nnn1-c1nonc1N)c1ccc(O)cc1.
What is the InChIKey of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide?
The InChIKey is FKFFTHREENFEFO-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H14N8O3/c1-7(9-3-5-10(23)6-4-9)16-18-14(24)11-8(2)17-21-22(11)13-12(15)19-25-20-13/h3-6,23H,1-2H3,(H2,15,19)(H,18,24)/b16-7+.
What are the key properties of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide?
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide has a molecular weight of 342.32 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 135625899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).