2-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione

C19H12Cl2FN5O3 — CID 177195965

IUPAC2-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n(-c2cc(Cl)c(Cc3n[nH]c(=O)c4ccccc34)c(Cl)c2)nc1CF
InChIInChI=1S/C19H12Cl2FN5O3/c20-13-5-9(27-19(30)23-18(29)16(8-22)26-27)6-14(21)12(13)7-15-10-3-1-2-4-11(10)17(28)25-24-15/h1-6H,7-8H2,(H,25,28)(H,23,29,30)
InChIKeyWAQHNQZPLRJGPJ-UHFFFAOYSA-N
MW448.24 g/mol
LogP2.52
Rot. Bonds4

About 2-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione (PubChem CID 177195965) has the molecular formula C19H12Cl2FN5O3 and a molecular weight of 448.24 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione
PubChem CID177195965
Molecular FormulaC19H12Cl2FN5O3
Molecular Weight448.24 g/mol
Exact Mass447.03
IUPAC Name2-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n(-c2cc(Cl)c(Cc3n[nH]c(=O)c4ccccc34)c(Cl)c2)nc1CF
InChIInChI=1S/C19H12Cl2FN5O3/c20-13-5-9(27-19(30)23-18(29)16(8-22)26-27)6-14(21)12(13)7-15-10-3-1-2-4-11(10)17(28)25-24-15/h1-6H,7-8H2,(H,25,28)(H,23,29,30)
InChIKeyWAQHNQZPLRJGPJ-UHFFFAOYSA-N
XLogP2.52
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.24
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3,5-Dichloro-4-(5-isopropyl-6-oxo-1,6-dihydro-pyridazin-3-ylmethyl)-phenyl]-3,5-dioxo-2,3,4,5-tetrahydro-[1,2,4]triazine-6-carbonitrile
CID 15981240
N-(3-chloro-2-fluorophenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 17478570
N-(3-chloro-4-methylphenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 756012
2,4,6-trichloro-N-[[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioyl]benzamide
CID 178311914
1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10117293
1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(3,4-dichlorophenyl)urea
CID 10117340
1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(2,4-difluorophenyl)urea
CID 10204759
1-[1-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(4-methylphenyl)urea
CID 10274743
1-(3,4-dichlorophenyl)-3-[4-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-phthalazin-6-yl]urea
CID 69150918
1-[1-[(2,4-dichlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(2,4-difluorophenyl)urea
CID 69151493
1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-(2,4-difluorophenyl)urea
CID 69151624
1-[1-[(4-chlorophenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 69151686

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione (CID 177195965) is 2-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione is O=c1[nH]c(=O)n(-c2cc(Cl)c(Cc3n[nH]c(=O)c4ccccc34)c(Cl)c2)nc1CF.
What is the InChIKey of 2-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is WAQHNQZPLRJGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2FN5O3/c20-13-5-9(27-19(30)23-18(29)16(8-22)26-27)6-14(21)12(13)7-15-10-3-1-2-4-11(10)17(28)25-24-15/h1-6H,7-8H2,(H,25,28)(H,23,29,30).
What are the key properties of 2-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 448.24 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 177195965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).