3-[2-(2,4-dihydroxyphenyl)benzotriazol-5-yl]benzene-1,2-diol

C18H13N3O4 — CID 175435635

IUPAC3-[2-(2,4-dihydroxyphenyl)benzotriazol-5-yl]benzene-1,2-diol
SMILESOc1ccc(-n2nc3ccc(-c4cccc(O)c4O)cc3n2)c(O)c1
InChIInChI=1S/C18H13N3O4/c22-11-5-7-15(17(24)9-11)21-19-13-6-4-10(8-14(13)20-21)12-2-1-3-16(23)18(12)25/h1-9,22-25H
InChIKeyOYTIDCCSIOVVCH-UHFFFAOYSA-N
MW335.32 g/mol
LogP2.91
Rot. Bonds2

About 3-[2-(2,4-dihydroxyphenyl)benzotriazol-5-yl]benzene-1,2-diol

3-[2-(2,4-dihydroxyphenyl)benzotriazol-5-yl]benzene-1,2-diol (PubChem CID 175435635) has the molecular formula C18H13N3O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is 3-[2-(2,4-dihydroxyphenyl)benzotriazol-5-yl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[2-(2,4-dihydroxyphenyl)benzotriazol-5-yl]benzene-1,2-diol
PubChem CID175435635
Molecular FormulaC18H13N3O4
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC Name3-[2-(2,4-dihydroxyphenyl)benzotriazol-5-yl]benzene-1,2-diol
SMILESOc1ccc(-n2nc3ccc(-c4cccc(O)c4O)cc3n2)c(O)c1
InChIInChI=1S/C18H13N3O4/c22-11-5-7-15(17(24)9-11)21-19-13-6-4-10(8-14(13)20-21)12-2-1-3-16(23)18(12)25/h1-9,22-25H
InChIKeyOYTIDCCSIOVVCH-UHFFFAOYSA-N
XLogP2.91
TPSA111.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

CID 18720529
CID 18720529
2-(benzotriazol-2-yl)-5-sulfanylphenol
CID 23459194
5-methyl-2-(5-methylbenzotriazol-2-yl)phenol
CID 54003664
2-(benzotriazol-2-yl)-5-[[4,6-bis[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-1,3,5-triazin-2-yl]oxy]phenol
CID 70287304
[4-(benzotriazol-2-yl)-3-hydroxyphenyl] formate
CID 163422814
[5-(5-chlorobenzotriazol-2-yl)-2,4-dihydroxyphenyl]-(2,4-dihydroxyphenyl)methanone
CID 102195710
4-[2,4-dihydroxy-5-(5-hydroxybenzotriazol-2-yl)benzoyl]-5-hydroxy-2-(5-hydroxybenzotriazol-2-yl)benzaldehyde
CID 154704586
2-(benzotriazol-2-yl)-5-(1-hydroxyethoxy)phenol
CID 23459163
2-(2,4-dihydroxyphenyl)isoindole-1,3-dione
CID 168516422
4-[3-(2,4-dihydroxyphenyl)phenyl]benzene-1,3-diol
CID 153306376
2-(benzotriazol-2-yl)-5-buta-1,3-diynoxyphenol
CID 163624340
1-[5-(benzotriazol-2-yl)-2,4-dihydroxyphenyl]ethanone
CID 102011466

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dihydroxyphenyl)benzotriazol-5-yl]benzene-1,2-diol?
The IUPAC name of 3-[2-(2,4-dihydroxyphenyl)benzotriazol-5-yl]benzene-1,2-diol (CID 175435635) is 3-[2-(2,4-dihydroxyphenyl)benzotriazol-5-yl]benzene-1,2-diol.
What is the SMILES notation for 3-[2-(2,4-dihydroxyphenyl)benzotriazol-5-yl]benzene-1,2-diol?
The canonical SMILES for 3-[2-(2,4-dihydroxyphenyl)benzotriazol-5-yl]benzene-1,2-diol is Oc1ccc(-n2nc3ccc(-c4cccc(O)c4O)cc3n2)c(O)c1.
What is the InChIKey of 3-[2-(2,4-dihydroxyphenyl)benzotriazol-5-yl]benzene-1,2-diol?
The InChIKey is OYTIDCCSIOVVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4/c22-11-5-7-15(17(24)9-11)21-19-13-6-4-10(8-14(13)20-21)12-2-1-3-16(23)18(12)25/h1-9,22-25H.
What are the key properties of 3-[2-(2,4-dihydroxyphenyl)benzotriazol-5-yl]benzene-1,2-diol?
3-[2-(2,4-dihydroxyphenyl)benzotriazol-5-yl]benzene-1,2-diol has a molecular weight of 335.32 g/mol, XLogP of 2.91, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dihydroxyphenyl)benzotriazol-5-yl]benzene-1,2-diol is sourced from PubChem (CID 175435635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).