3-[3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol

C19H14N6O — CID 57406046

IUPAC3-[3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol
SMILESOc1cccc(-c2cnc3nnc(Cc4c[nH]c5ccccc45)n3n2)c1
InChIInChI=1S/C19H14N6O/c26-14-5-3-4-12(8-14)17-11-21-19-23-22-18(25(19)24-17)9-13-10-20-16-7-2-1-6-15(13)16/h1-8,10-11,20,26H,9H2
InChIKeyCWOSUCJDIVDBTO-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.96
Rot. Bonds3

About 3-[3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol

3-[3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol (PubChem CID 57406046) has the molecular formula C19H14N6O and a molecular weight of 342.36 g/mol. Its IUPAC name is 3-[3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol.

Molecular Properties

Compound Name3-[3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol
PubChem CID57406046
Molecular FormulaC19H14N6O
Molecular Weight342.36 g/mol
Exact Mass342.12
IUPAC Name3-[3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol
SMILESOc1cccc(-c2cnc3nnc(Cc4c[nH]c5ccccc45)n3n2)c1
InChIInChI=1S/C19H14N6O/c26-14-5-3-4-12(8-14)17-11-21-19-23-22-18(25(19)24-17)9-13-10-20-16-7-2-1-6-15(13)16/h1-8,10-11,20,26H,9H2
InChIKeyCWOSUCJDIVDBTO-UHFFFAOYSA-N
XLogP2.96
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol?
The IUPAC name of 3-[3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol (CID 57406046) is 3-[3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol.
What is the SMILES notation for 3-[3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol?
The canonical SMILES for 3-[3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol is Oc1cccc(-c2cnc3nnc(Cc4c[nH]c5ccccc45)n3n2)c1.
What is the InChIKey of 3-[3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol?
The InChIKey is CWOSUCJDIVDBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O/c26-14-5-3-4-12(8-14)17-11-21-19-23-22-18(25(19)24-17)9-13-10-20-16-7-2-1-6-15(13)16/h1-8,10-11,20,26H,9H2.
What are the key properties of 3-[3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol?
3-[3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol has a molecular weight of 342.36 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-indol-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenol is sourced from PubChem (CID 57406046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).