ethanol;N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide

C12H15N5O3 — CID 139067681

IUPACethanol;N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
SMILESCCO.O=C(N/N=C/c1ccccc1O)c1ncn[nH]1
InChIInChI=1S/C10H9N5O2.C2H6O/c16-8-4-2-1-3-7(8)5-12-15-10(17)9-11-6-13-14-9;1-2-3/h1-6,16H,(H,15,17)(H,11,13,14);3H,2H2,1H3/b12-5+;
InChIKeyXWHYNQFOBQAXNU-NKPNRJPBSA-N
MW277.28 g/mol
LogP0.27
Rot. Bonds3

About ethanol;N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide

ethanol;N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 139067681) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is ethanol;N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Nameethanol;N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
PubChem CID139067681
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Nameethanol;N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
SMILESCCO.O=C(N/N=C/c1ccccc1O)c1ncn[nH]1
InChIInChI=1S/C10H9N5O2.C2H6O/c16-8-4-2-1-3-7(8)5-12-15-10(17)9-11-6-13-14-9;1-2-3/h1-6,16H,(H,15,17)(H,11,13,14);3H,2H2,1H3/b12-5+;
InChIKeyXWHYNQFOBQAXNU-NKPNRJPBSA-N
XLogP0.27
TPSA123.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

N'-[(E)-(2-hydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-1-yl)acetohydrazide
CID 135576419
2-[(E)-[2-(4-Amino-5-methyl-4H-1,2,4-triazol-3-YL)hydrazin-1-ylidene]methyl]phenol
CID 135439758
N'-(2-hydroxybenzylidene)-2-{3-nitro-1H-1,2,4-triazol-1-yl}acetohydrazide
CID 135510986
N'-[(E)-(2,4-dihydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-1-yl)acetohydrazide
CID 135576420
N-[(4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
CID 794777
[1,2,4]Triazol-1-yl-acetic acid (4-hydroxybenzylidene)hydrazide
CID 135576421
N'-(4-hydroxybenzylidene)-1H-1,2,4-triazole-3-carbohydrazide
CID 135801062
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
CID 135715795
N-[(2-hydroxyphenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749054
N-[(2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 1936259
2-[[(4-Amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]phenol
CID 3889042
N-[(E)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
CID 9690204

Frequently Asked Questions

What is the IUPAC name of ethanol;N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of ethanol;N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide (CID 139067681) is ethanol;N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for ethanol;N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for ethanol;N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide is CCO.O=C(N/N=C/c1ccccc1O)c1ncn[nH]1.
What is the InChIKey of ethanol;N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is XWHYNQFOBQAXNU-NKPNRJPBSA-N. The full InChI is InChI=1S/C10H9N5O2.C2H6O/c16-8-4-2-1-3-7(8)5-12-15-10(17)9-11-6-13-14-9;1-2-3/h1-6,16H,(H,15,17)(H,11,13,14);3H,2H2,1H3/b12-5+;.
What are the key properties of ethanol;N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide?
ethanol;N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 277.28 g/mol, XLogP of 0.27, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 139067681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).