6-(4-bromophenyl)-3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine

C19H13BrN6 — CID 57406045

IUPAC6-(4-bromophenyl)-3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine
SMILESBrc1ccc(-c2cnc3nnc(Cc4c[nH]c5ccccc45)n3n2)cc1
InChIInChI=1S/C19H13BrN6/c20-14-7-5-12(6-8-14)17-11-22-19-24-23-18(26(19)25-17)9-13-10-21-16-4-2-1-3-15(13)16/h1-8,10-11,21H,9H2
InChIKeyTWNJPOVZLPPMMG-UHFFFAOYSA-N
MW405.26 g/mol
LogP4.02
Rot. Bonds3

About 6-(4-bromophenyl)-3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine

6-(4-bromophenyl)-3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine (PubChem CID 57406045) has the molecular formula C19H13BrN6 and a molecular weight of 405.26 g/mol. Its IUPAC name is 6-(4-bromophenyl)-3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine.

Molecular Properties

Compound Name6-(4-bromophenyl)-3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine
PubChem CID57406045
Molecular FormulaC19H13BrN6
Molecular Weight405.26 g/mol
Exact Mass404.04
IUPAC Name6-(4-bromophenyl)-3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine
SMILESBrc1ccc(-c2cnc3nnc(Cc4c[nH]c5ccccc45)n3n2)cc1
InChIInChI=1S/C19H13BrN6/c20-14-7-5-12(6-8-14)17-11-22-19-24-23-18(26(19)25-17)9-13-10-21-16-4-2-1-3-15(13)16/h1-8,10-11,21H,9H2
InChIKeyTWNJPOVZLPPMMG-UHFFFAOYSA-N
XLogP4.02
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine?
The IUPAC name of 6-(4-bromophenyl)-3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine (CID 57406045) is 6-(4-bromophenyl)-3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine.
What is the SMILES notation for 6-(4-bromophenyl)-3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine?
The canonical SMILES for 6-(4-bromophenyl)-3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine is Brc1ccc(-c2cnc3nnc(Cc4c[nH]c5ccccc45)n3n2)cc1.
What is the InChIKey of 6-(4-bromophenyl)-3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine?
The InChIKey is TWNJPOVZLPPMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN6/c20-14-7-5-12(6-8-14)17-11-22-19-24-23-18(26(19)25-17)9-13-10-21-16-4-2-1-3-15(13)16/h1-8,10-11,21H,9H2.
What are the key properties of 6-(4-bromophenyl)-3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine?
6-(4-bromophenyl)-3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine has a molecular weight of 405.26 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine is sourced from PubChem (CID 57406045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).