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

C20H14ClF3N4O2 — CID 156514381

IUPAC1-[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
SMILESC=C(F)C(=O)N1CCn2c(nnc2-c2cc(F)c(-c3c(O)cccc3F)c(Cl)c2)C1
InChIInChI=1S/C20H14ClF3N4O2/c1-10(22)20(30)27-5-6-28-16(9-27)25-26-19(28)11-7-12(21)17(14(24)8-11)18-13(23)3-2-4-15(18)29/h2-4,7-8,29H,1,5-6,9H2
InChIKeyRYWPZHRKUDFDQM-UHFFFAOYSA-N
MW434.81 g/mol
LogP4.07
Rot. Bonds3

About 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

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 (PubChem CID 156514381) has the molecular formula C20H14ClF3N4O2 and a molecular weight of 434.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID156514381
Molecular FormulaC20H14ClF3N4O2
Molecular Weight434.81 g/mol
Exact Mass434.08
IUPAC Name1-[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
SMILESC=C(F)C(=O)N1CCn2c(nnc2-c2cc(F)c(-c3c(O)cccc3F)c(Cl)c2)C1
InChIInChI=1S/C20H14ClF3N4O2/c1-10(22)20(30)27-5-6-28-16(9-27)25-26-19(28)11-7-12(21)17(14(24)8-11)18-13(23)3-2-4-15(18)29/h2-4,7-8,29H,1,5-6,9H2
InChIKeyRYWPZHRKUDFDQM-UHFFFAOYSA-N
XLogP4.07
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.81
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-chloro-3-(trifluoromethyl)phenyl]-[3-(2-hydroxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 136274370
(2,4-dichloro-3-fluorophenyl)-[3-(4-fluoro-2-hydroxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 136368660
(2-chloro-4-fluorophenyl)-[3-(2-hydroxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 136387090
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
tert-butyl 3-[3-chloro-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 156514375
3-[3-Chloro-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 156514376
1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-methoxyphenyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 156514378
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-ethenyl-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 156514385
1-[3-[3-chloro-4-(3-chloro-6-fluoro-2-hydroxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
CID 156514396
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(F)C(=O)N1CCn2c(nnc2-c2cc(F)c(-c3c(O)cccc3F)c(Cl)c2)C1.
What is the InChIKey of 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?
The InChIKey is RYWPZHRKUDFDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O2/c1-10(22)20(30)27-5-6-28-16(9-27)25-26-19(28)11-7-12(21)17(14(24)8-11)18-13(23)3-2-4-15(18)29/h2-4,7-8,29H,1,5-6,9H2.
What are the key properties of 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?
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 has a molecular weight of 434.81 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156514381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).