4-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzene-1,2,3-triol

C15H10N4O3 — CID 136981522

IUPAC4-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzene-1,2,3-triol
SMILESOc1ccc(-c2nnc3c4ccccc4cnn23)c(O)c1O
InChIInChI=1S/C15H10N4O3/c20-11-6-5-10(12(21)13(11)22)15-18-17-14-9-4-2-1-3-8(9)7-16-19(14)15/h1-7,20-22H
InChIKeyAOMPZFPNCOOZDO-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.06
Rot. Bonds1

About 4-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzene-1,2,3-triol

4-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzene-1,2,3-triol (PubChem CID 136981522) has the molecular formula C15H10N4O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 4-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzene-1,2,3-triol.

Molecular Properties

Compound Name4-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzene-1,2,3-triol
PubChem CID136981522
Molecular FormulaC15H10N4O3
Molecular Weight294.27 g/mol
Exact Mass294.08
IUPAC Name4-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzene-1,2,3-triol
SMILESOc1ccc(-c2nnc3c4ccccc4cnn23)c(O)c1O
InChIInChI=1S/C15H10N4O3/c20-11-6-5-10(12(21)13(11)22)15-18-17-14-9-4-2-1-3-8(9)7-16-19(14)15/h1-7,20-22H
InChIKeyAOMPZFPNCOOZDO-UHFFFAOYSA-N
XLogP2.06
TPSA103.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.06
H-Bond Donors ≤ 53
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-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzene-1,2,3-triol?
The IUPAC name of 4-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzene-1,2,3-triol (CID 136981522) is 4-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzene-1,2,3-triol.
What is the SMILES notation for 4-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzene-1,2,3-triol?
The canonical SMILES for 4-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzene-1,2,3-triol is Oc1ccc(-c2nnc3c4ccccc4cnn23)c(O)c1O.
What is the InChIKey of 4-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzene-1,2,3-triol?
The InChIKey is AOMPZFPNCOOZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O3/c20-11-6-5-10(12(21)13(11)22)15-18-17-14-9-4-2-1-3-8(9)7-16-19(14)15/h1-7,20-22H.
What are the key properties of 4-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzene-1,2,3-triol?
4-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzene-1,2,3-triol has a molecular weight of 294.27 g/mol, XLogP of 2.06, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzene-1,2,3-triol is sourced from PubChem (CID 136981522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).