[1-(2-methylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate

C20H13F3N2O3S — CID 15506457

IUPAC[1-(2-methylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESCc1nc(-c2c(OS(=O)(=O)C(F)(F)F)ccc3ccccc23)c2ccccc2n1
InChIInChI=1S/C20H13F3N2O3S/c1-12-24-16-9-5-4-8-15(16)19(25-12)18-14-7-3-2-6-13(14)10-11-17(18)28-29(26,27)20(21,22)23/h2-11H,1H3
InChIKeyOIHBMISYSAQVEQ-UHFFFAOYSA-N
MW418.40 g/mol
LogP4.99
Rot. Bonds3

About [1-(2-methylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate

[1-(2-methylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 15506457) has the molecular formula C20H13F3N2O3S and a molecular weight of 418.40 g/mol. Its IUPAC name is [1-(2-methylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(2-methylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID15506457
Molecular FormulaC20H13F3N2O3S
Molecular Weight418.40 g/mol
Exact Mass418.06
IUPAC Name[1-(2-methylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESCc1nc(-c2c(OS(=O)(=O)C(F)(F)F)ccc3ccccc23)c2ccccc2n1
InChIInChI=1S/C20H13F3N2O3S/c1-12-24-16-9-5-4-8-15(16)19(25-12)18-14-7-3-2-6-13(14)10-11-17(18)28-29(26,27)20(21,22)23/h2-11H,1H3
InChIKeyOIHBMISYSAQVEQ-UHFFFAOYSA-N
XLogP4.99
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-(2-methylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(2-methylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate (CID 15506457) is [1-(2-methylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(2-methylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(2-methylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate is Cc1nc(-c2c(OS(=O)(=O)C(F)(F)F)ccc3ccccc23)c2ccccc2n1.
What is the InChIKey of [1-(2-methylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is OIHBMISYSAQVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O3S/c1-12-24-16-9-5-4-8-15(16)19(25-12)18-14-7-3-2-6-13(14)10-11-17(18)28-29(26,27)20(21,22)23/h2-11H,1H3.
What are the key properties of [1-(2-methylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate?
[1-(2-methylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 418.40 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylquinazolin-4-yl)naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 15506457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).