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

C25H19ClFN7O2S — CID 155295513

IUPAC4-[[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
SMILESCC1CN(C(=O)c2cc(CC3N=NC(=O)c4ccccc43)ccc2F)Cc2nnc(-c3ncc(Cl)s3)n21
InChIInChI=1S/C25H19ClFN7O2S/c1-13-11-33(12-21-30-31-22(34(13)21)24-28-10-20(26)37-24)25(36)17-8-14(6-7-18(17)27)9-19-15-4-2-3-5-16(15)23(35)32-29-19/h2-8,10,13,19H,9,11-12H2,1H3
InChIKeyXOULEOOBKIWZRX-UHFFFAOYSA-N
MW535.99 g/mol
LogP5.30
Rot. Bonds4

About 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

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 (PubChem CID 155295513) has the molecular formula C25H19ClFN7O2S and a molecular weight of 535.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID155295513
Molecular FormulaC25H19ClFN7O2S
Molecular Weight535.99 g/mol
Exact Mass535.10
IUPAC Name4-[[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
SMILESCC1CN(C(=O)c2cc(CC3N=NC(=O)c4ccccc43)ccc2F)Cc2nnc(-c3ncc(Cl)s3)n21
InChIInChI=1S/C25H19ClFN7O2S/c1-13-11-33(12-21-30-31-22(34(13)21)24-28-10-20(26)37-24)25(36)17-8-14(6-7-18(17)27)9-19-15-4-2-3-5-16(15)23(35)32-29-19/h2-8,10,13,19H,9,11-12H2,1H3
InChIKeyXOULEOOBKIWZRX-UHFFFAOYSA-N
XLogP5.30
TPSA105.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.99
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CN(C(=O)c2cc(CC3N=NC(=O)c4ccccc43)ccc2F)Cc2nnc(-c3ncc(Cl)s3)n21.
What is the InChIKey of 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?
The InChIKey is XOULEOOBKIWZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN7O2S/c1-13-11-33(12-21-30-31-22(34(13)21)24-28-10-20(26)37-24)25(36)17-8-14(6-7-18(17)27)9-19-15-4-2-3-5-16(15)23(35)32-29-19/h2-8,10,13,19H,9,11-12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 535.99 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155295513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).