4-[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]-2H-phthalazin-1-one

C21H14F4N6O3 — CID 71678316

IUPAC4-[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]-2H-phthalazin-1-one
SMILESO=C(c1cc(Oc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C21H14F4N6O3/c22-15-6-5-11(34-18-13-4-2-1-3-12(13)17(32)27-28-18)9-14(15)19(33)30-7-8-31-16(10-30)26-29-20(31)21(23,24)25/h1-6,9H,7-8,10H2,(H,27,32)
InChIKeyMZFDEPWODAICMP-UHFFFAOYSA-N
MW474.37 g/mol
LogP3.12
Rot. Bonds3

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

4-[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]-2H-phthalazin-1-one (PubChem CID 71678316) has the molecular formula C21H14F4N6O3 and a molecular weight of 474.37 g/mol. Its IUPAC name is 4-[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]-2H-phthalazin-1-one
PubChem CID71678316
Molecular FormulaC21H14F4N6O3
Molecular Weight474.37 g/mol
Exact Mass474.11
IUPAC Name4-[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]-2H-phthalazin-1-one
SMILESO=C(c1cc(Oc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C21H14F4N6O3/c22-15-6-5-11(34-18-13-4-2-1-3-12(13)17(32)27-28-18)9-14(15)19(33)30-7-8-31-16(10-30)26-29-20(31)21(23,24)25/h1-6,9H,7-8,10H2,(H,27,32)
InChIKeyMZFDEPWODAICMP-UHFFFAOYSA-N
XLogP3.12
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]-2H-phthalazin-1-one (CID 71678316) is 4-[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]-2H-phthalazin-1-one is O=C(c1cc(Oc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 4-[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]-2H-phthalazin-1-one?
The InChIKey is MZFDEPWODAICMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N6O3/c22-15-6-5-11(34-18-13-4-2-1-3-12(13)17(32)27-28-18)9-14(15)19(33)30-7-8-31-16(10-30)26-29-20(31)21(23,24)25/h1-6,9H,7-8,10H2,(H,27,32).
What are the key properties of 4-[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]-2H-phthalazin-1-one?
4-[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]-2H-phthalazin-1-one has a molecular weight of 474.37 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]-2H-phthalazin-1-one is sourced from PubChem (CID 71678316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).