3-(4-bromophenyl)-7-ethyl-[1,2,4]triazolo[4,3-f]phenanthridine

C22H16BrN3 — CID 58068576

IUPAC3-(4-bromophenyl)-7-ethyl-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESCCc1ccc2c(c1)c1ccccc1c1nnc(-c3ccc(Br)cc3)n21
InChIInChI=1S/C22H16BrN3/c1-2-14-7-12-20-19(13-14)17-5-3-4-6-18(17)22-25-24-21(26(20)22)15-8-10-16(23)11-9-15/h3-13H,2H2,1H3
InChIKeyBBVKDWBQGURBSF-UHFFFAOYSA-N
MW402.30 g/mol
LogP6.03
Rot. Bonds2

About 3-(4-bromophenyl)-7-ethyl-[1,2,4]triazolo[4,3-f]phenanthridine

3-(4-bromophenyl)-7-ethyl-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 58068576) has the molecular formula C22H16BrN3 and a molecular weight of 402.30 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7-ethyl-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

Compound Name3-(4-bromophenyl)-7-ethyl-[1,2,4]triazolo[4,3-f]phenanthridine
PubChem CID58068576
Molecular FormulaC22H16BrN3
Molecular Weight402.30 g/mol
Exact Mass401.05
IUPAC Name3-(4-bromophenyl)-7-ethyl-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESCCc1ccc2c(c1)c1ccccc1c1nnc(-c3ccc(Br)cc3)n21
InChIInChI=1S/C22H16BrN3/c1-2-14-7-12-20-19(13-14)17-5-3-4-6-18(17)22-25-24-21(26(20)22)15-8-10-16(23)11-9-15/h3-13H,2H2,1H3
InChIKeyBBVKDWBQGURBSF-UHFFFAOYSA-N
XLogP6.03
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.30
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-bromophenyl)-7-ethyl-[1,2,4]triazolo[4,3-f]phenanthridine?
The IUPAC name of 3-(4-bromophenyl)-7-ethyl-[1,2,4]triazolo[4,3-f]phenanthridine (CID 58068576) is 3-(4-bromophenyl)-7-ethyl-[1,2,4]triazolo[4,3-f]phenanthridine.
What is the SMILES notation for 3-(4-bromophenyl)-7-ethyl-[1,2,4]triazolo[4,3-f]phenanthridine?
The canonical SMILES for 3-(4-bromophenyl)-7-ethyl-[1,2,4]triazolo[4,3-f]phenanthridine is CCc1ccc2c(c1)c1ccccc1c1nnc(-c3ccc(Br)cc3)n21.
What is the InChIKey of 3-(4-bromophenyl)-7-ethyl-[1,2,4]triazolo[4,3-f]phenanthridine?
The InChIKey is BBVKDWBQGURBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3/c1-2-14-7-12-20-19(13-14)17-5-3-4-6-18(17)22-25-24-21(26(20)22)15-8-10-16(23)11-9-15/h3-13H,2H2,1H3.
What are the key properties of 3-(4-bromophenyl)-7-ethyl-[1,2,4]triazolo[4,3-f]phenanthridine?
3-(4-bromophenyl)-7-ethyl-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 402.30 g/mol, XLogP of 6.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-7-ethyl-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 58068576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).