4-[2-[4-[(3,4-dihydroxyphenyl)methyl]triazol-1-yl]ethyl]benzene-1,2-diol

C17H17N3O4 — CID 132555239

IUPAC4-[2-[4-[(3,4-dihydroxyphenyl)methyl]triazol-1-yl]ethyl]benzene-1,2-diol
SMILESOc1ccc(CCn2cc(Cc3ccc(O)c(O)c3)nn2)cc1O
InChIInChI=1S/C17H17N3O4/c21-14-3-1-11(8-16(14)23)5-6-20-10-13(18-19-20)7-12-2-4-15(22)17(24)9-12/h1-4,8-10,21-24H,5-7H2
InChIKeyQSCOAVUWFMQZKQ-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.93
Rot. Bonds5

About 4-[2-[4-[(3,4-dihydroxyphenyl)methyl]triazol-1-yl]ethyl]benzene-1,2-diol

4-[2-[4-[(3,4-dihydroxyphenyl)methyl]triazol-1-yl]ethyl]benzene-1,2-diol (PubChem CID 132555239) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-[2-[4-[(3,4-dihydroxyphenyl)methyl]triazol-1-yl]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[4-[(3,4-dihydroxyphenyl)methyl]triazol-1-yl]ethyl]benzene-1,2-diol
PubChem CID132555239
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name4-[2-[4-[(3,4-dihydroxyphenyl)methyl]triazol-1-yl]ethyl]benzene-1,2-diol
SMILESOc1ccc(CCn2cc(Cc3ccc(O)c(O)c3)nn2)cc1O
InChIInChI=1S/C17H17N3O4/c21-14-3-1-11(8-16(14)23)5-6-20-10-13(18-19-20)7-12-2-4-15(22)17(24)9-12/h1-4,8-10,21-24H,5-7H2
InChIKeyQSCOAVUWFMQZKQ-UHFFFAOYSA-N
XLogP1.93
TPSA111.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.93
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(3,4-dihydroxyphenyl)methyl]triazol-1-yl]ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[4-[(3,4-dihydroxyphenyl)methyl]triazol-1-yl]ethyl]benzene-1,2-diol (CID 132555239) is 4-[2-[4-[(3,4-dihydroxyphenyl)methyl]triazol-1-yl]ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[4-[(3,4-dihydroxyphenyl)methyl]triazol-1-yl]ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[4-[(3,4-dihydroxyphenyl)methyl]triazol-1-yl]ethyl]benzene-1,2-diol is Oc1ccc(CCn2cc(Cc3ccc(O)c(O)c3)nn2)cc1O.
What is the InChIKey of 4-[2-[4-[(3,4-dihydroxyphenyl)methyl]triazol-1-yl]ethyl]benzene-1,2-diol?
The InChIKey is QSCOAVUWFMQZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c21-14-3-1-11(8-16(14)23)5-6-20-10-13(18-19-20)7-12-2-4-15(22)17(24)9-12/h1-4,8-10,21-24H,5-7H2.
What are the key properties of 4-[2-[4-[(3,4-dihydroxyphenyl)methyl]triazol-1-yl]ethyl]benzene-1,2-diol?
4-[2-[4-[(3,4-dihydroxyphenyl)methyl]triazol-1-yl]ethyl]benzene-1,2-diol has a molecular weight of 327.34 g/mol, XLogP of 1.93, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(3,4-dihydroxyphenyl)methyl]triazol-1-yl]ethyl]benzene-1,2-diol is sourced from PubChem (CID 132555239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).