4-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C25H20FN7O2S — CID 140912465

IUPAC4-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3cncs3)n21
InChIInChI=1S/C25H20FN7O2S/c1-14-11-32(12-22-29-30-23(33(14)22)21-10-27-13-36-21)25(35)18-8-15(6-7-19(18)26)9-20-16-4-2-3-5-17(16)24(34)31-28-20/h2-8,10,13-14H,9,11-12H2,1H3,(H,31,34)
InChIKeyKJEIQKFRKQIMJB-UHFFFAOYSA-N
MW501.55 g/mol
LogP3.59
Rot. Bonds4

About 4-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 140912465) has the molecular formula C25H20FN7O2S and a molecular weight of 501.55 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID140912465
Molecular FormulaC25H20FN7O2S
Molecular Weight501.55 g/mol
Exact Mass501.14
IUPAC Name4-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESCC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3cncs3)n21
InChIInChI=1S/C25H20FN7O2S/c1-14-11-32(12-22-29-30-23(33(14)22)21-10-27-13-36-21)25(35)18-8-15(6-7-19(18)26)9-20-16-4-2-3-5-17(16)24(34)31-28-20/h2-8,10,13-14H,9,11-12H2,1H3,(H,31,34)
InChIKeyKJEIQKFRKQIMJB-UHFFFAOYSA-N
XLogP3.59
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

4-[[3,4-difluoro-5-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 145959884
(4-fluorophenyl)(8-methyl-3-(4-methyl-2-phenylthiazol-5-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)methanone
CID 53482380
4-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4H-phthalazin-1-one
CID 155295499
4-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4H-phthalazin-1-one
CID 155295503
6-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]diazinan-3-one
CID 155295511
4-[[3-[3-(5-chloro-1,3-thiazol-2-yl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-4H-phthalazin-1-one
CID 155295513
6-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4-methylidenepyridazin-3-one
CID 155295517
6-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-5-methyl-4-methylidenepyridazin-3-one
CID 155295518
4-[[4-fluoro-3-[(5R)-5-methyl-3-(1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 172407641
4-[[4-fluoro-3-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 129261897
4-[[4-fluoro-3-[3-(1-methylpyrazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 129261995
4-[[4-fluoro-3-(5-methyl-3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 140912409

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 140912465) is 4-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3cncs3)n21.
What is the InChIKey of 4-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is KJEIQKFRKQIMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7O2S/c1-14-11-32(12-22-29-30-23(33(14)22)21-10-27-13-36-21)25(35)18-8-15(6-7-19(18)26)9-20-16-4-2-3-5-17(16)24(34)31-28-20/h2-8,10,13-14H,9,11-12H2,1H3,(H,31,34).
What are the key properties of 4-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 501.55 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[5-methyl-3-(1,3-thiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 140912465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).