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

C17H9Cl3F2N4O — CID 175859544

IUPAC4,6-dichloro-2-[2-chloro-4-(5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-6-fluorophenyl]-3-fluorophenol
SMILESOc1c(Cl)cc(Cl)c(F)c1-c1c(F)cc(-c2nnc3n2CCN=C3)cc1Cl
InChIInChI=1S/C17H9Cl3F2N4O/c18-8-3-7(17-25-24-12-6-23-1-2-26(12)17)4-11(21)13(8)14-15(22)9(19)5-10(20)16(14)27/h3-6,27H,1-2H2
InChIKeyIMHVXCWRPIDTKZ-UHFFFAOYSA-N
MW429.64 g/mol
LogP4.99
Rot. Bonds2

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

4,6-dichloro-2-[2-chloro-4-(5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-6-fluorophenyl]-3-fluorophenol (PubChem CID 175859544) has the molecular formula C17H9Cl3F2N4O and a molecular weight of 429.64 g/mol. Its IUPAC name is 4,6-dichloro-2-[2-chloro-4-(5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-6-fluorophenyl]-3-fluorophenol.

Molecular Properties

Compound Name4,6-dichloro-2-[2-chloro-4-(5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-6-fluorophenyl]-3-fluorophenol
PubChem CID175859544
Molecular FormulaC17H9Cl3F2N4O
Molecular Weight429.64 g/mol
Exact Mass427.98
IUPAC Name4,6-dichloro-2-[2-chloro-4-(5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-6-fluorophenyl]-3-fluorophenol
SMILESOc1c(Cl)cc(Cl)c(F)c1-c1c(F)cc(-c2nnc3n2CCN=C3)cc1Cl
InChIInChI=1S/C17H9Cl3F2N4O/c18-8-3-7(17-25-24-12-6-23-1-2-26(12)17)4-11(21)13(8)14-15(22)9(19)5-10(20)16(14)27/h3-6,27H,1-2H2
InChIKeyIMHVXCWRPIDTKZ-UHFFFAOYSA-N
XLogP4.99
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.64
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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

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Related Compounds

1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-hydroxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 156498614
1-[3-[3-chloro-4-(3,5-dichloro-2-fluoro-6-hydroxyphenyl)-5-fluorophenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 156498683
2-[2-Chloro-6-fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)phenyl]-3-fluorophenol
CID 156514380
1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-hydroxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-fluoroprop-2-en-1-one
CID 156514381
1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-hydroxyphenyl)-5-fluorophenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 156514397
1-[3-[3-chloro-4-(3-chloro-2-fluoro-6-hydroxyphenyl)-5-fluorophenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 156514398
1-[3-[3-chloro-5-fluoro-4-(6-fluoro-2-hydroxy-3-methylphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 156514410
2-[2-Chloro-4-(5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-6-fluorophenyl]-3-fluorophenol
CID 175859525
4-Chloro-2-[2-chloro-4-(5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-6-fluorophenyl]-3-fluorophenol
CID 175859549
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
2,4-dichloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenol
CID 82980876
2,4-dichloro-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol
CID 135771210

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-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 4,6-dichloro-2-[2-chloro-4-(5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-6-fluorophenyl]-3-fluorophenol (CID 175859544) is 4,6-dichloro-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 4,6-dichloro-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 4,6-dichloro-2-[2-chloro-4-(5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-6-fluorophenyl]-3-fluorophenol is Oc1c(Cl)cc(Cl)c(F)c1-c1c(F)cc(-c2nnc3n2CCN=C3)cc1Cl.
What is the InChIKey of 4,6-dichloro-2-[2-chloro-4-(5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-6-fluorophenyl]-3-fluorophenol?
The InChIKey is IMHVXCWRPIDTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl3F2N4O/c18-8-3-7(17-25-24-12-6-23-1-2-26(12)17)4-11(21)13(8)14-15(22)9(19)5-10(20)16(14)27/h3-6,27H,1-2H2.
What are the key properties of 4,6-dichloro-2-[2-chloro-4-(5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-6-fluorophenyl]-3-fluorophenol?
4,6-dichloro-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 429.64 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-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 175859544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).