(3-methyl-4-oxophthalazin-1-yl) trifluoromethanesulfonate

C10H7F3N2O4S — CID 168756713

IUPAC(3-methyl-4-oxophthalazin-1-yl) trifluoromethanesulfonate
SMILESCn1nc(OS(=O)(=O)C(F)(F)F)c2ccccc2c1=O
InChIInChI=1S/C10H7F3N2O4S/c1-15-9(16)7-5-3-2-4-6(7)8(14-15)19-20(17,18)10(11,12)13/h2-5H,1H3
InChIKeySOFGOZFZHNRVEV-UHFFFAOYSA-N
MW308.24 g/mol
LogP1.16
Rot. Bonds2

About (3-methyl-4-oxophthalazin-1-yl) trifluoromethanesulfonate

(3-methyl-4-oxophthalazin-1-yl) trifluoromethanesulfonate (PubChem CID 168756713) has the molecular formula C10H7F3N2O4S and a molecular weight of 308.24 g/mol. Its IUPAC name is (3-methyl-4-oxophthalazin-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-methyl-4-oxophthalazin-1-yl) trifluoromethanesulfonate
PubChem CID168756713
Molecular FormulaC10H7F3N2O4S
Molecular Weight308.24 g/mol
Exact Mass308.01
IUPAC Name(3-methyl-4-oxophthalazin-1-yl) trifluoromethanesulfonate
SMILESCn1nc(OS(=O)(=O)C(F)(F)F)c2ccccc2c1=O
InChIInChI=1S/C10H7F3N2O4S/c1-15-9(16)7-5-3-2-4-6(7)8(14-15)19-20(17,18)10(11,12)13/h2-5H,1H3
InChIKeySOFGOZFZHNRVEV-UHFFFAOYSA-N
XLogP1.16
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[3-(2-fluorophenyl)-4-oxophthalazin-1-yl] trifluoromethanesulfonate
CID 155346388
4-[2-[1-oxo-4-(trifluoromethylsulfonyloxy)phthalazin-2-yl]ethyl]benzoic acid
CID 175210159
(1,3-dimethyl-6-oxo-1,2,4-triazin-5-yl) trifluoromethanesulfonate
CID 20646801
methyl 2-methyl-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylate
CID 86700721
4-bromo-2-methylphthalazin-1-one
CID 50994048
(19-oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-10-yl) trifluoromethanesulfonate
CID 147570351
4-ethyl-2-methylphthalazin-1-one
CID 58923354
(1-fluoro-2-oxoquinolin-4-yl) trifluoromethanesulfonate
CID 158048952
(2S)-2-(3-methyl-4-oxophthalazin-1-yl)propanoic acid
CID 819376
(4,5-dichloroacridin-9-yl) trifluoromethanesulfonate
CID 621772
(10-chloroanthracen-9-yl) trifluoromethanesulfonate
CID 118536165
4-(aminomethyl)-2-methylphthalazin-1-one
CID 589800

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-oxophthalazin-1-yl) trifluoromethanesulfonate?
The IUPAC name of (3-methyl-4-oxophthalazin-1-yl) trifluoromethanesulfonate (CID 168756713) is (3-methyl-4-oxophthalazin-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-methyl-4-oxophthalazin-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-methyl-4-oxophthalazin-1-yl) trifluoromethanesulfonate is Cn1nc(OS(=O)(=O)C(F)(F)F)c2ccccc2c1=O.
What is the InChIKey of (3-methyl-4-oxophthalazin-1-yl) trifluoromethanesulfonate?
The InChIKey is SOFGOZFZHNRVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O4S/c1-15-9(16)7-5-3-2-4-6(7)8(14-15)19-20(17,18)10(11,12)13/h2-5H,1H3.
What are the key properties of (3-methyl-4-oxophthalazin-1-yl) trifluoromethanesulfonate?
(3-methyl-4-oxophthalazin-1-yl) trifluoromethanesulfonate has a molecular weight of 308.24 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-oxophthalazin-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 168756713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).