4-[(6-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]phenol

C17H13N5O — CID 11381132

IUPAC4-[(6-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]phenol
SMILESOc1ccc(Cc2nnc3ncc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C17H13N5O/c23-14-8-6-12(7-9-14)10-16-19-20-17-18-11-15(21-22(16)17)13-4-2-1-3-5-13/h1-9,11,23H,10H2
InChIKeyKJLXDZHLCUBLIX-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.48
Rot. Bonds3

About 4-[(6-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]phenol

4-[(6-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]phenol (PubChem CID 11381132) has the molecular formula C17H13N5O and a molecular weight of 303.33 g/mol. Its IUPAC name is 4-[(6-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]phenol.

Molecular Properties

Compound Name4-[(6-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]phenol
PubChem CID11381132
Molecular FormulaC17H13N5O
Molecular Weight303.33 g/mol
Exact Mass303.11
IUPAC Name4-[(6-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]phenol
SMILESOc1ccc(Cc2nnc3ncc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C17H13N5O/c23-14-8-6-12(7-9-14)10-16-19-20-17-18-11-15(21-22(16)17)13-4-2-1-3-5-13/h1-9,11,23H,10H2
InChIKeyKJLXDZHLCUBLIX-UHFFFAOYSA-N
XLogP2.48
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]phenol?
The IUPAC name of 4-[(6-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]phenol (CID 11381132) is 4-[(6-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]phenol.
What is the SMILES notation for 4-[(6-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]phenol?
The canonical SMILES for 4-[(6-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]phenol is Oc1ccc(Cc2nnc3ncc(-c4ccccc4)nn23)cc1.
What is the InChIKey of 4-[(6-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]phenol?
The InChIKey is KJLXDZHLCUBLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O/c23-14-8-6-12(7-9-14)10-16-19-20-17-18-11-15(21-22(16)17)13-4-2-1-3-5-13/h1-9,11,23H,10H2.
What are the key properties of 4-[(6-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]phenol?
4-[(6-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]phenol has a molecular weight of 303.33 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-phenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]phenol is sourced from PubChem (CID 11381132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).