1-[3-[3-chloro-4-(2-fluoro-6-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

C22H17ClF4N4O3 — CID 156514406

IUPAC1-[3-[3-chloro-4-(2-fluoro-6-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
SMILESC=CC(=O)N1CCn2c(nnc2-c2cc(Cl)c(-c3c(O)cccc3F)c(OCC(F)(F)F)c2)C1
InChIInChI=1S/C22H17ClF4N4O3/c1-2-18(33)30-6-7-31-17(10-30)28-29-21(31)12-8-13(23)19(16(9-12)34-11-22(25,26)27)20-14(24)4-3-5-15(20)32/h2-5,8-9,32H,1,6-7,10-11H2
InChIKeyZGMNSWFCGKWRJG-UHFFFAOYSA-N
MW496.85 g/mol
LogP4.58
Rot. Bonds5

About 1-[3-[3-chloro-4-(2-fluoro-6-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

1-[3-[3-chloro-4-(2-fluoro-6-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 (PubChem CID 156514406) has the molecular formula C22H17ClF4N4O3 and a molecular weight of 496.85 g/mol. Its IUPAC name is 1-[3-[3-chloro-4-(2-fluoro-6-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.

Molecular Properties

Compound Name1-[3-[3-chloro-4-(2-fluoro-6-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
PubChem CID156514406
Molecular FormulaC22H17ClF4N4O3
Molecular Weight496.85 g/mol
Exact Mass496.09
IUPAC Name1-[3-[3-chloro-4-(2-fluoro-6-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
SMILESC=CC(=O)N1CCn2c(nnc2-c2cc(Cl)c(-c3c(O)cccc3F)c(OCC(F)(F)F)c2)C1
InChIInChI=1S/C22H17ClF4N4O3/c1-2-18(33)30-6-7-31-17(10-30)28-29-21(31)12-8-13(23)19(16(9-12)34-11-22(25,26)27)20-14(24)4-3-5-15(20)32/h2-5,8-9,32H,1,6-7,10-11H2
InChIKeyZGMNSWFCGKWRJG-UHFFFAOYSA-N
XLogP4.58
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.85
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[3-chloro-4-(2-fluoro-6-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 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
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
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
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-methoxyphenyl)-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 156514395
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
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-4-(2-fluoro-6-methoxyphenyl)-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 156514401
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-chloro-4-(2-fluoro-6-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?
The IUPAC name of 1-[3-[3-chloro-4-(2-fluoro-6-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 156514406) is 1-[3-[3-chloro-4-(2-fluoro-6-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.
What is the SMILES notation for 1-[3-[3-chloro-4-(2-fluoro-6-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?
The canonical SMILES for 1-[3-[3-chloro-4-(2-fluoro-6-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 is C=CC(=O)N1CCn2c(nnc2-c2cc(Cl)c(-c3c(O)cccc3F)c(OCC(F)(F)F)c2)C1.
What is the InChIKey of 1-[3-[3-chloro-4-(2-fluoro-6-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?
The InChIKey is ZGMNSWFCGKWRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N4O3/c1-2-18(33)30-6-7-31-17(10-30)28-29-21(31)12-8-13(23)19(16(9-12)34-11-22(25,26)27)20-14(24)4-3-5-15(20)32/h2-5,8-9,32H,1,6-7,10-11H2.
What are the key properties of 1-[3-[3-chloro-4-(2-fluoro-6-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?
1-[3-[3-chloro-4-(2-fluoro-6-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 has a molecular weight of 496.85 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-chloro-4-(2-fluoro-6-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 is sourced from PubChem (CID 156514406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).