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

C22H18FN7O2S — CID 155295517

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]-4-methylidenepyridazin-3-one
SMILESC=C1C=C(Cc2ccc(F)c(C(=O)N3Cc4nnc(-c5nccs5)n4C(C)C3)c2)N=NC1=O
InChIInChI=1S/C22H18FN7O2S/c1-12-7-15(25-28-20(12)31)8-14-3-4-17(23)16(9-14)22(32)29-10-13(2)30-18(11-29)26-27-19(30)21-24-5-6-33-21/h3-7,9,13H,1,8,10-11H2,2H3
InChIKeyKRNSZMFMRGGPMM-UHFFFAOYSA-N
MW463.50 g/mol
LogP3.73
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]-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]-4-methylidenepyridazin-3-one (PubChem CID 155295517) has the molecular formula C22H18FN7O2S and a molecular weight of 463.50 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]-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]-4-methylidenepyridazin-3-one
PubChem CID155295517
Molecular FormulaC22H18FN7O2S
Molecular Weight463.50 g/mol
Exact Mass463.12
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]-4-methylidenepyridazin-3-one
SMILESC=C1C=C(Cc2ccc(F)c(C(=O)N3Cc4nnc(-c5nccs5)n4C(C)C3)c2)N=NC1=O
InChIInChI=1S/C22H18FN7O2S/c1-12-7-15(25-28-20(12)31)8-14-3-4-17(23)16(9-14)22(32)29-10-13(2)30-18(11-29)26-27-19(30)21-24-5-6-33-21/h3-7,9,13H,1,8,10-11H2,2H3
InChIKeyKRNSZMFMRGGPMM-UHFFFAOYSA-N
XLogP3.73
TPSA105.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 53.73
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]-4-methylidenepyridazin-3-one with MolForge

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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]-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]-4-methylidenepyridazin-3-one (CID 155295517) 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]-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]-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]-4-methylidenepyridazin-3-one is C=C1C=C(Cc2ccc(F)c(C(=O)N3Cc4nnc(-c5nccs5)n4C(C)C3)c2)N=NC1=O.
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]-4-methylidenepyridazin-3-one?
The InChIKey is KRNSZMFMRGGPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7O2S/c1-12-7-15(25-28-20(12)31)8-14-3-4-17(23)16(9-14)22(32)29-10-13(2)30-18(11-29)26-27-19(30)21-24-5-6-33-21/h3-7,9,13H,1,8,10-11H2,2H3.
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]-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]-4-methylidenepyridazin-3-one has a molecular weight of 463.50 g/mol, XLogP of 3.73, 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]-4-methylidenepyridazin-3-one is sourced from PubChem (CID 155295517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).