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

C22H17N3O3 — CID 135419130

IUPAC4-[(E)-2-[5-(2-hydroxyphenyl)-1-phenyl-1,2,4-triazol-3-yl]ethenyl]benzene-1,3-diol
SMILESOc1ccc(/C=C/c2nc(-c3ccccc3O)n(-c3ccccc3)n2)c(O)c1
InChIInChI=1S/C22H17N3O3/c26-17-12-10-15(20(28)14-17)11-13-21-23-22(18-8-4-5-9-19(18)27)25(24-21)16-6-2-1-3-7-16/h1-14,26-28H/b13-11+
InChIKeyPKTSAONXDMWKDC-ACCUITESSA-N
MW371.40 g/mol
LogP4.22
Rot. Bonds4

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

4-[(E)-2-[5-(2-hydroxyphenyl)-1-phenyl-1,2,4-triazol-3-yl]ethenyl]benzene-1,3-diol (PubChem CID 135419130) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is 4-[(E)-2-[5-(2-hydroxyphenyl)-1-phenyl-1,2,4-triazol-3-yl]ethenyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-2-[5-(2-hydroxyphenyl)-1-phenyl-1,2,4-triazol-3-yl]ethenyl]benzene-1,3-diol
PubChem CID135419130
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name4-[(E)-2-[5-(2-hydroxyphenyl)-1-phenyl-1,2,4-triazol-3-yl]ethenyl]benzene-1,3-diol
SMILESOc1ccc(/C=C/c2nc(-c3ccccc3O)n(-c3ccccc3)n2)c(O)c1
InChIInChI=1S/C22H17N3O3/c26-17-12-10-15(20(28)14-17)11-13-21-23-22(18-8-4-5-9-19(18)27)25(24-21)16-6-2-1-3-7-16/h1-14,26-28H/b13-11+
InChIKeyPKTSAONXDMWKDC-ACCUITESSA-N
XLogP4.22
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[5-(2-hydroxyphenyl)-1-phenyl-1,2,4-triazol-3-yl]ethenyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-2-[5-(2-hydroxyphenyl)-1-phenyl-1,2,4-triazol-3-yl]ethenyl]benzene-1,3-diol (CID 135419130) is 4-[(E)-2-[5-(2-hydroxyphenyl)-1-phenyl-1,2,4-triazol-3-yl]ethenyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-2-[5-(2-hydroxyphenyl)-1-phenyl-1,2,4-triazol-3-yl]ethenyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-2-[5-(2-hydroxyphenyl)-1-phenyl-1,2,4-triazol-3-yl]ethenyl]benzene-1,3-diol is Oc1ccc(/C=C/c2nc(-c3ccccc3O)n(-c3ccccc3)n2)c(O)c1.
What is the InChIKey of 4-[(E)-2-[5-(2-hydroxyphenyl)-1-phenyl-1,2,4-triazol-3-yl]ethenyl]benzene-1,3-diol?
The InChIKey is PKTSAONXDMWKDC-ACCUITESSA-N. The full InChI is InChI=1S/C22H17N3O3/c26-17-12-10-15(20(28)14-17)11-13-21-23-22(18-8-4-5-9-19(18)27)25(24-21)16-6-2-1-3-7-16/h1-14,26-28H/b13-11+.
What are the key properties of 4-[(E)-2-[5-(2-hydroxyphenyl)-1-phenyl-1,2,4-triazol-3-yl]ethenyl]benzene-1,3-diol?
4-[(E)-2-[5-(2-hydroxyphenyl)-1-phenyl-1,2,4-triazol-3-yl]ethenyl]benzene-1,3-diol has a molecular weight of 371.40 g/mol, XLogP of 4.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[5-(2-hydroxyphenyl)-1-phenyl-1,2,4-triazol-3-yl]ethenyl]benzene-1,3-diol is sourced from PubChem (CID 135419130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).