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

C17H11ClFN5O — CID 70677255

IUPAC2-chloro-4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol
SMILESOc1ccc(Cc2nnc3ncc(-c4ccc(F)cc4)nn23)cc1Cl
InChIInChI=1S/C17H11ClFN5O/c18-13-7-10(1-6-15(13)25)8-16-21-22-17-20-9-14(23-24(16)17)11-2-4-12(19)5-3-11/h1-7,9,25H,8H2
InChIKeyWJLLMZPAVIWDNV-UHFFFAOYSA-N
MW355.76 g/mol
LogP3.28
Rot. Bonds3

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

2-chloro-4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol (PubChem CID 70677255) has the molecular formula C17H11ClFN5O and a molecular weight of 355.76 g/mol. Its IUPAC name is 2-chloro-4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol
PubChem CID70677255
Molecular FormulaC17H11ClFN5O
Molecular Weight355.76 g/mol
Exact Mass355.06
IUPAC Name2-chloro-4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol
SMILESOc1ccc(Cc2nnc3ncc(-c4ccc(F)cc4)nn23)cc1Cl
InChIInChI=1S/C17H11ClFN5O/c18-13-7-10(1-6-15(13)25)8-16-21-22-17-20-9-14(23-24(16)17)11-2-4-12(19)5-3-11/h1-7,9,25H,8H2
InChIKeyWJLLMZPAVIWDNV-UHFFFAOYSA-N
XLogP3.28
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.76
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol?
The IUPAC name of 2-chloro-4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol (CID 70677255) is 2-chloro-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 2-chloro-4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol?
The canonical SMILES for 2-chloro-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)cc1Cl.
What is the InChIKey of 2-chloro-4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol?
The InChIKey is WJLLMZPAVIWDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN5O/c18-13-7-10(1-6-15(13)25)8-16-21-22-17-20-9-14(23-24(16)17)11-2-4-12(19)5-3-11/h1-7,9,25H,8H2.
What are the key properties of 2-chloro-4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol?
2-chloro-4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol has a molecular weight of 355.76 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol is sourced from PubChem (CID 70677255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).