2-[3,5-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione

C21H18FN5O4 — CID 177195957

IUPAC2-[3,5-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione
SMILESCc1cc(-n2nc(CF)c(=O)[nH]c2=O)cc(C)c1Oc1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C21H18FN5O4/c1-11-8-13(27-21(30)23-18(28)16(10-22)24-27)9-12(2)17(11)31-19-14-6-4-5-7-15(14)20(29)26(3)25-19/h4-9H,10H2,1-3H3,(H,23,28,30)
InChIKeyMKAYGKMMLLNMAW-UHFFFAOYSA-N
MW423.40 g/mol
LogP2.05
Rot. Bonds4

About 2-[3,5-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione

2-[3,5-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione (PubChem CID 177195957) has the molecular formula C21H18FN5O4 and a molecular weight of 423.40 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione
PubChem CID177195957
Molecular FormulaC21H18FN5O4
Molecular Weight423.40 g/mol
Exact Mass423.13
IUPAC Name2-[3,5-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione
SMILESCc1cc(-n2nc(CF)c(=O)[nH]c2=O)cc(C)c1Oc1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C21H18FN5O4/c1-11-8-13(27-21(30)23-18(28)16(10-22)24-27)9-12(2)17(11)31-19-14-6-4-5-7-15(14)20(29)26(3)25-19/h4-9H,10H2,1-3H3,(H,23,28,30)
InChIKeyMKAYGKMMLLNMAW-UHFFFAOYSA-N
XLogP2.05
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione (CID 177195957) is 2-[3,5-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione is Cc1cc(-n2nc(CF)c(=O)[nH]c2=O)cc(C)c1Oc1nn(C)c(=O)c2ccccc12.
What is the InChIKey of 2-[3,5-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is MKAYGKMMLLNMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O4/c1-11-8-13(27-21(30)23-18(28)16(10-22)24-27)9-12(2)17(11)31-19-14-6-4-5-7-15(14)20(29)26(3)25-19/h4-9H,10H2,1-3H3,(H,23,28,30).
What are the key properties of 2-[3,5-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione?
2-[3,5-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 423.40 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-6-(fluoromethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 177195957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).