[4-[(E)-2-[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]ethenyl]phenyl] acetate

C18H15N3O3 — CID 135590193

IUPAC[4-[(E)-2-[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/c2nc(-c3ccccc3O)n[nH]2)cc1
InChIInChI=1S/C18H15N3O3/c1-12(22)24-14-9-6-13(7-10-14)8-11-17-19-18(21-20-17)15-4-2-3-5-16(15)23/h2-11,23H,1H3,(H,19,20,21)/b11-8+
InChIKeyIDANBRHRDOJICR-DHZHZOJOSA-N
MW321.34 g/mol
LogP3.27
Rot. Bonds4

About [4-[(E)-2-[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]ethenyl]phenyl] acetate

[4-[(E)-2-[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]ethenyl]phenyl] acetate (PubChem CID 135590193) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is [4-[(E)-2-[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]ethenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-2-[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]ethenyl]phenyl] acetate
PubChem CID135590193
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name[4-[(E)-2-[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/c2nc(-c3ccccc3O)n[nH]2)cc1
InChIInChI=1S/C18H15N3O3/c1-12(22)24-14-9-6-13(7-10-14)8-11-17-19-18(21-20-17)15-4-2-3-5-16(15)23/h2-11,23H,1H3,(H,19,20,21)/b11-8+
InChIKeyIDANBRHRDOJICR-DHZHZOJOSA-N
XLogP3.27
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[5-[2-(4-chlorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol
CID 2952229
5-[(E)-2-[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]ethenyl]-2-methoxyphenol
CID 5293867
[4-[2-[5-(2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]ethenyl]phenyl] acetate
CID 2974413
[4-[(E)-2-[3-[(E)-2-(4-acetyloxyphenyl)ethenyl]quinoxalin-2-yl]ethenyl]phenyl] acetate
CID 22765476
[4-[2-(3-chloroquinoxalin-2-yl)ethenyl]phenyl] acetate
CID 3843916
2-[5-[(E)-2-(1-methylindol-3-yl)ethenyl]-1H-1,2,4-triazol-3-yl]phenol
CID 5294061
[4-[(E)-3-chloroprop-1-enyl]phenyl] acetate
CID 22770523
[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] acetate
CID 126551286
tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)
CID 173130070
[4-[(E)-4,4,4-trifluorobut-1-enyl]phenyl] acetate
CID 125476360
[4-[(E)-2-(3-acetyloxy-5-methylphenyl)ethenyl]phenyl] acetate
CID 59301729
[4-[(E)-2-(3-acetyloxy-5-methoxyphenyl)ethenyl]phenyl] acetate
CID 155042421

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]ethenyl]phenyl] acetate?
The IUPAC name of [4-[(E)-2-[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]ethenyl]phenyl] acetate (CID 135590193) is [4-[(E)-2-[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]ethenyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-2-[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]ethenyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-2-[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]ethenyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C/c2nc(-c3ccccc3O)n[nH]2)cc1.
What is the InChIKey of [4-[(E)-2-[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]ethenyl]phenyl] acetate?
The InChIKey is IDANBRHRDOJICR-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-12(22)24-14-9-6-13(7-10-14)8-11-17-19-18(21-20-17)15-4-2-3-5-16(15)23/h2-11,23H,1H3,(H,19,20,21)/b11-8+.
What are the key properties of [4-[(E)-2-[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]ethenyl]phenyl] acetate?
[4-[(E)-2-[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]ethenyl]phenyl] acetate has a molecular weight of 321.34 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[3-(2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]ethenyl]phenyl] acetate is sourced from PubChem (CID 135590193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).