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

C17H12FN5O — CID 11324689

IUPAC4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol
SMILESOc1ccc(Cc2nnc3ncc(-c4ccc(F)cc4)nn23)cc1
InChIInChI=1S/C17H12FN5O/c18-13-5-3-12(4-6-13)15-10-19-17-21-20-16(23(17)22-15)9-11-1-7-14(24)8-2-11/h1-8,10,24H,9H2
InChIKeyNBRHZLRAQNRJSZ-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.62
Rot. Bonds3

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

4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol (PubChem CID 11324689) has the molecular formula C17H12FN5O and a molecular weight of 321.32 g/mol. Its IUPAC name is 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol
PubChem CID11324689
Molecular FormulaC17H12FN5O
Molecular Weight321.32 g/mol
Exact Mass321.10
IUPAC Name4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol
SMILESOc1ccc(Cc2nnc3ncc(-c4ccc(F)cc4)nn23)cc1
InChIInChI=1S/C17H12FN5O/c18-13-5-3-12(4-6-13)15-10-19-17-21-20-16(23(17)22-15)9-11-1-7-14(24)8-2-11/h1-8,10,24H,9H2
InChIKeyNBRHZLRAQNRJSZ-UHFFFAOYSA-N
XLogP2.62
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol?
The IUPAC name of 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol (CID 11324689) is 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol.
What is the SMILES notation for 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol?
The canonical SMILES for 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol is Oc1ccc(Cc2nnc3ncc(-c4ccc(F)cc4)nn23)cc1.
What is the InChIKey of 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol?
The InChIKey is NBRHZLRAQNRJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN5O/c18-13-5-3-12(4-6-13)15-10-19-17-21-20-16(23(17)22-15)9-11-1-7-14(24)8-2-11/h1-8,10,24H,9H2.
What are the key properties of 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol?
4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol has a molecular weight of 321.32 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol is sourced from PubChem (CID 11324689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).