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

C26H21FN6O2S — CID 155295500

IUPAC4-[[4-fluoro-3-(5-methyl-3-thiophen-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one
SMILESCC1CN(C(=O)c2cc(CC3N=NC(=O)c4ccccc43)ccc2F)Cc2nnc(-c3ccsc3)n21
InChIInChI=1S/C26H21FN6O2S/c1-15-12-32(13-23-29-30-24(33(15)23)17-8-9-36-14-17)26(35)20-10-16(6-7-21(20)27)11-22-18-4-2-3-5-19(18)25(34)31-28-22/h2-10,14-15,22H,11-13H2,1H3
InChIKeyTZTFGZGLODKDLI-UHFFFAOYSA-N
MW500.56 g/mol
LogP5.25
Rot. Bonds4

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

4-[[4-fluoro-3-(5-methyl-3-thiophen-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one (PubChem CID 155295500) has the molecular formula C26H21FN6O2S and a molecular weight of 500.56 g/mol. Its IUPAC name is 4-[[4-fluoro-3-(5-methyl-3-thiophen-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-(5-methyl-3-thiophen-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one
PubChem CID155295500
Molecular FormulaC26H21FN6O2S
Molecular Weight500.56 g/mol
Exact Mass500.14
IUPAC Name4-[[4-fluoro-3-(5-methyl-3-thiophen-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one
SMILESCC1CN(C(=O)c2cc(CC3N=NC(=O)c4ccccc43)ccc2F)Cc2nnc(-c3ccsc3)n21
InChIInChI=1S/C26H21FN6O2S/c1-15-12-32(13-23-29-30-24(33(15)23)17-8-9-36-14-17)26(35)20-10-16(6-7-21(20)27)11-22-18-4-2-3-5-19(18)25(34)31-28-22/h2-10,14-15,22H,11-13H2,1H3
InChIKeyTZTFGZGLODKDLI-UHFFFAOYSA-N
XLogP5.25
TPSA92.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-(5-methyl-3-thiophen-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-(5-methyl-3-thiophen-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one (CID 155295500) is 4-[[4-fluoro-3-(5-methyl-3-thiophen-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-(5-methyl-3-thiophen-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-(5-methyl-3-thiophen-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one is CC1CN(C(=O)c2cc(CC3N=NC(=O)c4ccccc43)ccc2F)Cc2nnc(-c3ccsc3)n21.
What is the InChIKey of 4-[[4-fluoro-3-(5-methyl-3-thiophen-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one?
The InChIKey is TZTFGZGLODKDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O2S/c1-15-12-32(13-23-29-30-24(33(15)23)17-8-9-36-14-17)26(35)20-10-16(6-7-21(20)27)11-22-18-4-2-3-5-19(18)25(34)31-28-22/h2-10,14-15,22H,11-13H2,1H3.
What are the key properties of 4-[[4-fluoro-3-(5-methyl-3-thiophen-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one?
4-[[4-fluoro-3-(5-methyl-3-thiophen-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one has a molecular weight of 500.56 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-(5-methyl-3-thiophen-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-4H-phthalazin-1-one is sourced from PubChem (CID 155295500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).