3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropane-1,2-diol

C12H11F3N2O2S — CID 21003265

IUPAC3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropane-1,2-diol
SMILESOCC(O)CSc1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C12H11F3N2O2S/c13-12(14,15)11-16-9-4-2-1-3-8(9)10(17-11)20-6-7(19)5-18/h1-4,7,18-19H,5-6H2
InChIKeyBXFGMJQFZWULBV-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.09
Rot. Bonds4

About 3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropane-1,2-diol

3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropane-1,2-diol (PubChem CID 21003265) has the molecular formula C12H11F3N2O2S and a molecular weight of 304.29 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropane-1,2-diol
PubChem CID21003265
Molecular FormulaC12H11F3N2O2S
Molecular Weight304.29 g/mol
Exact Mass304.05
IUPAC Name3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropane-1,2-diol
SMILESOCC(O)CSc1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C12H11F3N2O2S/c13-12(14,15)11-16-9-4-2-1-3-8(9)10(17-11)20-6-7(19)5-18/h1-4,7,18-19H,5-6H2
InChIKeyBXFGMJQFZWULBV-UHFFFAOYSA-N
XLogP2.09
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropane-1,2-diol (CID 21003265) is 3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropane-1,2-diol is OCC(O)CSc1nc(C(F)(F)F)nc2ccccc12.
What is the InChIKey of 3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropane-1,2-diol?
The InChIKey is BXFGMJQFZWULBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2S/c13-12(14,15)11-16-9-4-2-1-3-8(9)10(17-11)20-6-7(19)5-18/h1-4,7,18-19H,5-6H2.
What are the key properties of 3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropane-1,2-diol?
3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropane-1,2-diol has a molecular weight of 304.29 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 21003265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).