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

C26H20N6O — CID 57407325

IUPAC3-(1H-indol-3-ylmethyl)-6-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine
SMILESc1ccc(COc2ccc(-c3cnc4nnc(Cc5c[nH]c6ccccc56)n4n3)cc2)cc1
InChIInChI=1S/C26H20N6O/c1-2-6-18(7-3-1)17-33-21-12-10-19(11-13-21)24-16-28-26-30-29-25(32(26)31-24)14-20-15-27-23-9-5-4-8-22(20)23/h1-13,15-16,27H,14,17H2
InChIKeyODOOSJSQYKPPMA-UHFFFAOYSA-N
MW432.49 g/mol
LogP4.84
Rot. Bonds6

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

3-(1H-indol-3-ylmethyl)-6-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine (PubChem CID 57407325) has the molecular formula C26H20N6O and a molecular weight of 432.49 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethyl)-6-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine.

Molecular Properties

Compound Name3-(1H-indol-3-ylmethyl)-6-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine
PubChem CID57407325
Molecular FormulaC26H20N6O
Molecular Weight432.49 g/mol
Exact Mass432.17
IUPAC Name3-(1H-indol-3-ylmethyl)-6-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine
SMILESc1ccc(COc2ccc(-c3cnc4nnc(Cc5c[nH]c6ccccc56)n4n3)cc2)cc1
InChIInChI=1S/C26H20N6O/c1-2-6-18(7-3-1)17-33-21-12-10-19(11-13-21)24-16-28-26-30-29-25(32(26)31-24)14-20-15-27-23-9-5-4-8-22(20)23/h1-13,15-16,27H,14,17H2
InChIKeyODOOSJSQYKPPMA-UHFFFAOYSA-N
XLogP4.84
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylmethyl)-6-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine?
The IUPAC name of 3-(1H-indol-3-ylmethyl)-6-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine (CID 57407325) is 3-(1H-indol-3-ylmethyl)-6-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine.
What is the SMILES notation for 3-(1H-indol-3-ylmethyl)-6-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine?
The canonical SMILES for 3-(1H-indol-3-ylmethyl)-6-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine is c1ccc(COc2ccc(-c3cnc4nnc(Cc5c[nH]c6ccccc56)n4n3)cc2)cc1.
What is the InChIKey of 3-(1H-indol-3-ylmethyl)-6-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine?
The InChIKey is ODOOSJSQYKPPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O/c1-2-6-18(7-3-1)17-33-21-12-10-19(11-13-21)24-16-28-26-30-29-25(32(26)31-24)14-20-15-27-23-9-5-4-8-22(20)23/h1-13,15-16,27H,14,17H2.
What are the key properties of 3-(1H-indol-3-ylmethyl)-6-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine?
3-(1H-indol-3-ylmethyl)-6-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine has a molecular weight of 432.49 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-ylmethyl)-6-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine is sourced from PubChem (CID 57407325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).