3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-f]phenanthridine

C21H13N3O2 — CID 914846

IUPAC3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESc1ccc2c(c1)c1ccccc1n1c(-c3ccc4c(c3)OCO4)nnc21
InChIInChI=1S/C21H13N3O2/c1-2-7-16-14(5-1)15-6-3-4-8-17(15)24-20(22-23-21(16)24)13-9-10-18-19(11-13)26-12-25-18/h1-11H,12H2
InChIKeyHAMRVMJHJGEOEC-UHFFFAOYSA-N
MW339.35 g/mol
LogP4.43
Rot. Bonds1

About 3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-f]phenanthridine

3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 914846) has the molecular formula C21H13N3O2 and a molecular weight of 339.35 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-f]phenanthridine
PubChem CID914846
Molecular FormulaC21H13N3O2
Molecular Weight339.35 g/mol
Exact Mass339.10
IUPAC Name3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESc1ccc2c(c1)c1ccccc1n1c(-c3ccc4c(c3)OCO4)nnc21
InChIInChI=1S/C21H13N3O2/c1-2-7-16-14(5-1)15-6-3-4-8-17(15)24-20(22-23-21(16)24)13-9-10-18-19(11-13)26-12-25-18/h1-11H,12H2
InChIKeyHAMRVMJHJGEOEC-UHFFFAOYSA-N
XLogP4.43
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-f]phenanthridine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-f]phenanthridine (CID 914846) is 3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-f]phenanthridine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-f]phenanthridine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-f]phenanthridine is c1ccc2c(c1)c1ccccc1n1c(-c3ccc4c(c3)OCO4)nnc21.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-f]phenanthridine?
The InChIKey is HAMRVMJHJGEOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O2/c1-2-7-16-14(5-1)15-6-3-4-8-17(15)24-20(22-23-21(16)24)13-9-10-18-19(11-13)26-12-25-18/h1-11H,12H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-f]phenanthridine?
3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 339.35 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 914846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).