6-chloro-2-[2-chloro-4-(5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-6-fluorophenyl]-3-fluorophenol

C17H10Cl2F2N4O — CID 175859555

IUPAC6-chloro-2-[2-chloro-4-(5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-6-fluorophenyl]-3-fluorophenol
SMILESOc1c(Cl)ccc(F)c1-c1c(F)cc(-c2nnc3n2CCN=C3)cc1Cl
InChIInChI=1S/C17H10Cl2F2N4O/c18-9-1-2-11(20)15(16(9)26)14-10(19)5-8(6-12(14)21)17-24-23-13-7-22-3-4-25(13)17/h1-2,5-7,26H,3-4H2
InChIKeyQJIABTLFGHGSDE-UHFFFAOYSA-N
MW395.20 g/mol
LogP4.34
Rot. Bonds2

About 6-chloro-2-[2-chloro-4-(5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-6-fluorophenyl]-3-fluorophenol

6-chloro-2-[2-chloro-4-(5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-6-fluorophenyl]-3-fluorophenol (PubChem CID 175859555) has the molecular formula C17H10Cl2F2N4O and a molecular weight of 395.20 g/mol. Its IUPAC name is 6-chloro-2-[2-chloro-4-(5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-6-fluorophenyl]-3-fluorophenol.

Molecular Properties

Compound Name6-chloro-2-[2-chloro-4-(5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-6-fluorophenyl]-3-fluorophenol
PubChem CID175859555
Molecular FormulaC17H10Cl2F2N4O
Molecular Weight395.20 g/mol
Exact Mass394.02
IUPAC Name6-chloro-2-[2-chloro-4-(5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-6-fluorophenyl]-3-fluorophenol
SMILESOc1c(Cl)ccc(F)c1-c1c(F)cc(-c2nnc3n2CCN=C3)cc1Cl
InChIInChI=1S/C17H10Cl2F2N4O/c18-9-1-2-11(20)15(16(9)26)14-10(19)5-8(6-12(14)21)17-24-23-13-7-22-3-4-25(13)17/h1-2,5-7,26H,3-4H2
InChIKeyQJIABTLFGHGSDE-UHFFFAOYSA-N
XLogP4.34
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.20
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-chloro-4-(5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-6-fluorophenyl]-3-fluorophenol?
The IUPAC name of 6-chloro-2-[2-chloro-4-(5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-6-fluorophenyl]-3-fluorophenol (CID 175859555) is 6-chloro-2-[2-chloro-4-(5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-6-fluorophenyl]-3-fluorophenol.
What is the SMILES notation for 6-chloro-2-[2-chloro-4-(5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-6-fluorophenyl]-3-fluorophenol?
The canonical SMILES for 6-chloro-2-[2-chloro-4-(5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-6-fluorophenyl]-3-fluorophenol is Oc1c(Cl)ccc(F)c1-c1c(F)cc(-c2nnc3n2CCN=C3)cc1Cl.
What is the InChIKey of 6-chloro-2-[2-chloro-4-(5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-6-fluorophenyl]-3-fluorophenol?
The InChIKey is QJIABTLFGHGSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F2N4O/c18-9-1-2-11(20)15(16(9)26)14-10(19)5-8(6-12(14)21)17-24-23-13-7-22-3-4-25(13)17/h1-2,5-7,26H,3-4H2.
What are the key properties of 6-chloro-2-[2-chloro-4-(5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-6-fluorophenyl]-3-fluorophenol?
6-chloro-2-[2-chloro-4-(5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-6-fluorophenyl]-3-fluorophenol has a molecular weight of 395.20 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-chloro-4-(5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-6-fluorophenyl]-3-fluorophenol is sourced from PubChem (CID 175859555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).