2-[4-(hydroxymethyl)triazol-1-yl]benzene-1,4-diol

C9H9N3O3 — CID 146036110

IUPAC2-[4-(hydroxymethyl)triazol-1-yl]benzene-1,4-diol
SMILESOCc1cn(-c2cc(O)ccc2O)nn1
InChIInChI=1S/C9H9N3O3/c13-5-6-4-12(11-10-6)8-3-7(14)1-2-9(8)15/h1-4,13-15H,5H2
InChIKeyVYSISPABJNMMMU-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.17
Rot. Bonds2

About 2-[4-(hydroxymethyl)triazol-1-yl]benzene-1,4-diol

2-[4-(hydroxymethyl)triazol-1-yl]benzene-1,4-diol (PubChem CID 146036110) has the molecular formula C9H9N3O3 and a molecular weight of 207.19 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)triazol-1-yl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)triazol-1-yl]benzene-1,4-diol
PubChem CID146036110
Molecular FormulaC9H9N3O3
Molecular Weight207.19 g/mol
Exact Mass207.06
IUPAC Name2-[4-(hydroxymethyl)triazol-1-yl]benzene-1,4-diol
SMILESOCc1cn(-c2cc(O)ccc2O)nn1
InChIInChI=1S/C9H9N3O3/c13-5-6-4-12(11-10-6)8-3-7(14)1-2-9(8)15/h1-4,13-15H,5H2
InChIKeyVYSISPABJNMMMU-UHFFFAOYSA-N
XLogP0.17
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)triazol-1-yl]benzene-1,4-diol?
The IUPAC name of 2-[4-(hydroxymethyl)triazol-1-yl]benzene-1,4-diol (CID 146036110) is 2-[4-(hydroxymethyl)triazol-1-yl]benzene-1,4-diol.
What is the SMILES notation for 2-[4-(hydroxymethyl)triazol-1-yl]benzene-1,4-diol?
The canonical SMILES for 2-[4-(hydroxymethyl)triazol-1-yl]benzene-1,4-diol is OCc1cn(-c2cc(O)ccc2O)nn1.
What is the InChIKey of 2-[4-(hydroxymethyl)triazol-1-yl]benzene-1,4-diol?
The InChIKey is VYSISPABJNMMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3/c13-5-6-4-12(11-10-6)8-3-7(14)1-2-9(8)15/h1-4,13-15H,5H2.
What are the key properties of 2-[4-(hydroxymethyl)triazol-1-yl]benzene-1,4-diol?
2-[4-(hydroxymethyl)triazol-1-yl]benzene-1,4-diol has a molecular weight of 207.19 g/mol, XLogP of 0.17, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)triazol-1-yl]benzene-1,4-diol is sourced from PubChem (CID 146036110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).