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

C23H21FN6O2S — CID 68866821

IUPAC3-[[4-fluoro-3-(3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CCn4c(nnc4-c4cccs4)C3)c2)n[nH]c(=O)c1C
InChIInChI=1S/C23H21FN6O2S/c1-13-14(2)22(31)28-25-18(13)11-15-5-6-17(24)16(10-15)23(32)29-7-8-30-20(12-29)26-27-21(30)19-4-3-9-33-19/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,28,31)
InChIKeyYDYBQJCCQADYDG-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.09
Rot. Bonds4

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

3-[[4-fluoro-3-(3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one (PubChem CID 68866821) has the molecular formula C23H21FN6O2S and a molecular weight of 464.53 g/mol. Its IUPAC name is 3-[[4-fluoro-3-(3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[4-fluoro-3-(3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
PubChem CID68866821
Molecular FormulaC23H21FN6O2S
Molecular Weight464.53 g/mol
Exact Mass464.14
IUPAC Name3-[[4-fluoro-3-(3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CCn4c(nnc4-c4cccs4)C3)c2)n[nH]c(=O)c1C
InChIInChI=1S/C23H21FN6O2S/c1-13-14(2)22(31)28-25-18(13)11-15-5-6-17(24)16(10-15)23(32)29-7-8-30-20(12-29)26-27-21(30)19-4-3-9-33-19/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,28,31)
InChIKeyYDYBQJCCQADYDG-UHFFFAOYSA-N
XLogP3.09
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-3-(3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The IUPAC name of 3-[[4-fluoro-3-(3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one (CID 68866821) is 3-[[4-fluoro-3-(3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[4-fluoro-3-(3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The canonical SMILES for 3-[[4-fluoro-3-(3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one is Cc1c(Cc2ccc(F)c(C(=O)N3CCn4c(nnc4-c4cccs4)C3)c2)n[nH]c(=O)c1C.
What is the InChIKey of 3-[[4-fluoro-3-(3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The InChIKey is YDYBQJCCQADYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2S/c1-13-14(2)22(31)28-25-18(13)11-15-5-6-17(24)16(10-15)23(32)29-7-8-30-20(12-29)26-27-21(30)19-4-3-9-33-19/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,28,31).
What are the key properties of 3-[[4-fluoro-3-(3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
3-[[4-fluoro-3-(3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one has a molecular weight of 464.53 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-3-(3-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one is sourced from PubChem (CID 68866821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).