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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Related Compounds

2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetonitrile
CID 60545263
(2S)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid
CID 39787773
N-[2-(trifluoromethyl)phenyl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide
CID 60545390
1-(2,3-dihydroxypropyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea
CID 54327090
3-phthalazin-1-ylsulfanylpropane-1,2-diol
CID 79682620
N-(1-phenylethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 46815815
3-([1,2,4]triazolo[1,5-c]quinazolin-2-ylsulfanyl)propane-1,2-diol
CID 47087479
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide
CID 40818676
(2R)-N-(2-cyanoethyl)-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 9308160
N-(3-chloro-4-methoxyphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide
CID 30144590
ethyl 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylbutanoate
CID 42950977
ethyl (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylbutanoate
CID 98286303

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).