6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylphthalazin-1-one

C23H24FN5O3 — CID 155209466

IUPAC6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylphthalazin-1-one
SMILESCCn1c(CO)nn(-c2cc3c(C(C)C)nn(-c4ccccc4C)c(=O)c3cc2F)c1=O
InChIInChI=1S/C23H24FN5O3/c1-5-27-20(12-30)25-29(23(27)32)19-11-15-16(10-17(19)24)22(31)28(26-21(15)13(2)3)18-9-7-6-8-14(18)4/h6-11,13,30H,5,12H2,1-4H3
InChIKeySVZJAEKNWSLNJR-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.82
Rot. Bonds5

About 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylphthalazin-1-one

6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylphthalazin-1-one (PubChem CID 155209466) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylphthalazin-1-one.

Molecular Properties

Compound Name6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylphthalazin-1-one
PubChem CID155209466
Molecular FormulaC23H24FN5O3
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC Name6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylphthalazin-1-one
SMILESCCn1c(CO)nn(-c2cc3c(C(C)C)nn(-c4ccccc4C)c(=O)c3cc2F)c1=O
InChIInChI=1S/C23H24FN5O3/c1-5-27-20(12-30)25-29(23(27)32)19-11-15-16(10-17(19)24)22(31)28(26-21(15)13(2)3)18-9-7-6-8-14(18)4/h6-11,13,30H,5,12H2,1-4H3
InChIKeySVZJAEKNWSLNJR-UHFFFAOYSA-N
XLogP2.82
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylphthalazin-1-one?
The IUPAC name of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylphthalazin-1-one (CID 155209466) is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylphthalazin-1-one.
What is the SMILES notation for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylphthalazin-1-one?
The canonical SMILES for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylphthalazin-1-one is CCn1c(CO)nn(-c2cc3c(C(C)C)nn(-c4ccccc4C)c(=O)c3cc2F)c1=O.
What is the InChIKey of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylphthalazin-1-one?
The InChIKey is SVZJAEKNWSLNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3/c1-5-27-20(12-30)25-29(23(27)32)19-11-15-16(10-17(19)24)22(31)28(26-21(15)13(2)3)18-9-7-6-8-14(18)4/h6-11,13,30H,5,12H2,1-4H3.
What are the key properties of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylphthalazin-1-one?
6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylphthalazin-1-one has a molecular weight of 437.48 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylphthalazin-1-one is sourced from PubChem (CID 155209466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).