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

C23H20FN7O2S — CID 155295518

IUPAC6-[[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
SMILESC=C1C(=O)N=NC(Cc2ccc(F)c(C(=O)N3Cc4nnc(-c5nccs5)n4C(C)C3)c2)=C1C
InChIInChI=1S/C23H20FN7O2S/c1-12-10-30(11-19-27-28-20(31(12)19)22-25-6-7-34-22)23(33)16-8-15(4-5-17(16)24)9-18-13(2)14(3)21(32)29-26-18/h4-8,12H,3,9-11H2,1-2H3
InChIKeyDUORXWVLAVDVBI-UHFFFAOYSA-N
MW477.53 g/mol
LogP4.12
Rot. Bonds4

About 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

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 (PubChem CID 155295518) has the molecular formula C23H20FN7O2S and a molecular weight of 477.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID155295518
Molecular FormulaC23H20FN7O2S
Molecular Weight477.53 g/mol
Exact Mass477.14
IUPAC Name6-[[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
SMILESC=C1C(=O)N=NC(Cc2ccc(F)c(C(=O)N3Cc4nnc(-c5nccs5)n4C(C)C3)c2)=C1C
InChIInChI=1S/C23H20FN7O2S/c1-12-10-30(11-19-27-28-20(31(12)19)22-25-6-7-34-22)23(33)16-8-15(4-5-17(16)24)9-18-13(2)14(3)21(32)29-26-18/h4-8,12H,3,9-11H2,1-2H3
InChIKeyDUORXWVLAVDVBI-UHFFFAOYSA-N
XLogP4.12
TPSA105.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(8R)-3-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
CID 53472113
(3-(2-(2,4-difluorophenyl)thiazol-4-yl)-8-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)(4-(thiophen-2-yl)phenyl)methanone
CID 53482657
(4-fluorophenyl)(8-methyl-3-(2-phenylthiazol-4-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)methanone
CID 53482943
(4-fluorophenyl)-[(8R)-8-methyl-3-(2-phenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 67450880
[(8R)-8-methyl-3-(2-methyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
CID 71533722
[3-(2-methyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
CID 71549359
[(8R)-8-methyl-3-(4-methyl-1,3-thiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
CID 71549637
(4-fluorophenyl)-[(8R)-8-methyl-3-(2-methyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 86274362
[(8S)-8-methyl-3-(2-methyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
CID 90417750
[(8R)-8-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
CID 118735354
[(8R)-8-methyl-3-(2-propan-2-yl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
CID 118735355
(3-(2-(2,4-difluorophenyl)thiazol-4-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)(4-fluorophenyl)methanone
CID 53482153

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C(=O)N=NC(Cc2ccc(F)c(C(=O)N3Cc4nnc(-c5nccs5)n4C(C)C3)c2)=C1C.
What is the InChIKey of 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?
The InChIKey is DUORXWVLAVDVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O2S/c1-12-10-30(11-19-27-28-20(31(12)19)22-25-6-7-34-22)23(33)16-8-15(4-5-17(16)24)9-18-13(2)14(3)21(32)29-26-18/h4-8,12H,3,9-11H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 477.53 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155295518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).