3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2]oxazolo[5,4-d]pyrimidine

C14H10F3N3OS — CID 2745826

IUPAC3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2]oxazolo[5,4-d]pyrimidine
SMILESCc1noc2ncnc(SCc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C14H10F3N3OS/c1-8-11-12(21-20-8)18-7-19-13(11)22-6-9-2-4-10(5-3-9)14(15,16)17/h2-5,7H,6H2,1H3
InChIKeyDHBDYSUCWDMSJR-UHFFFAOYSA-N
MW325.32 g/mol
LogP4.24
Rot. Bonds3

About 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2]oxazolo[5,4-d]pyrimidine

3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2]oxazolo[5,4-d]pyrimidine (PubChem CID 2745826) has the molecular formula C14H10F3N3OS and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2]oxazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2]oxazolo[5,4-d]pyrimidine
PubChem CID2745826
Molecular FormulaC14H10F3N3OS
Molecular Weight325.32 g/mol
Exact Mass325.05
IUPAC Name3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2]oxazolo[5,4-d]pyrimidine
SMILESCc1noc2ncnc(SCc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C14H10F3N3OS/c1-8-11-12(21-20-8)18-7-19-13(11)22-6-9-2-4-10(5-3-9)14(15,16)17/h2-5,7H,6H2,1H3
InChIKeyDHBDYSUCWDMSJR-UHFFFAOYSA-N
XLogP4.24
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2,4-Dimethylphenyl)sulfanyl]-3-methylisoxazolo[5,4-d]pyrimidine
CID 1477403
3-Methyl-4-[(4-methylbenzyl)thio]isoxazolo[5,4-d]pyrimidine
CID 2745825
3-Methyl-4-[(4-methylphenyl)sulfanyl]isoxazolo[5,4-d]pyrimidine
CID 1477398
4-Chlorophenyl 3-methylisoxazolo[5,4-d]pyrimidin-4-yl sulfide
CID 1477400
Methyl 4-[(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]phenyl ether
CID 1477401
Methyl 2-[(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)sulfanyl]benzenecarboxylate
CID 3751414
3-methyl-N-{2-[4-(methylsulfanyl)phenyl]ethyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 16023605
3,5-Dimethyl-4-(quinazolin-4-ylsulfanylmethyl)-1,2-oxazole
CID 2410091
4-[(2,6-Dichlorophenyl)sulfanyl]-3-methylisoxazolo[5,4-d]pyrimidine
CID 3785157
2-Chlorophenyl 3-methylisoxazolo[5,4-d]pyrimidin-4-yl sulfide
CID 3809580
4-Bromophenyl 3-methylisoxazolo[5,4-d]pyrimidin-4-yl sulfide
CID 4422588
3-Methyl-4-[(2-methylphenyl)sulfanyl]isoxazolo[5,4-d]pyrimidine
CID 4594204

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2]oxazolo[5,4-d]pyrimidine?
The IUPAC name of 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2]oxazolo[5,4-d]pyrimidine (CID 2745826) is 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2]oxazolo[5,4-d]pyrimidine.
What is the SMILES notation for 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2]oxazolo[5,4-d]pyrimidine?
The canonical SMILES for 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2]oxazolo[5,4-d]pyrimidine is Cc1noc2ncnc(SCc3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2]oxazolo[5,4-d]pyrimidine?
The InChIKey is DHBDYSUCWDMSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3OS/c1-8-11-12(21-20-8)18-7-19-13(11)22-6-9-2-4-10(5-3-9)14(15,16)17/h2-5,7H,6H2,1H3.
What are the key properties of 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2]oxazolo[5,4-d]pyrimidine?
3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2]oxazolo[5,4-d]pyrimidine has a molecular weight of 325.32 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2]oxazolo[5,4-d]pyrimidine is sourced from PubChem (CID 2745826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).