5-phenyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole

C14H9F3N4OS — CID 86917946

IUPAC5-phenyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccnc(SCc2noc(-c3ccccc3)n2)n1
InChIInChI=1S/C14H9F3N4OS/c15-14(16,17)10-6-7-18-13(19-10)23-8-11-20-12(22-21-11)9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyDTXBUJCJIUJMRI-UHFFFAOYSA-N
MW338.31 g/mol
LogP3.84
Rot. Bonds4

About 5-phenyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole

5-phenyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 86917946) has the molecular formula C14H9F3N4OS and a molecular weight of 338.31 g/mol. Its IUPAC name is 5-phenyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-phenyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID86917946
Molecular FormulaC14H9F3N4OS
Molecular Weight338.31 g/mol
Exact Mass338.04
IUPAC Name5-phenyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccnc(SCc2noc(-c3ccccc3)n2)n1
InChIInChI=1S/C14H9F3N4OS/c15-14(16,17)10-6-7-18-13(19-10)23-8-11-20-12(22-21-11)9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyDTXBUJCJIUJMRI-UHFFFAOYSA-N
XLogP3.84
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
CID 154794042
3-(4-chlorophenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2-oxazole
CID 46519215
6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]phenanthridine
CID 18226481
3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
CID 54095590
[4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methanamine
CID 114324949
4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 66067859
2-ethyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 47143091
N,N-dimethyl-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
CID 20566334
2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine
CID 43249503
3-ethyl-5-phenyl-1,2,4-oxadiazole
CID 20678688
4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104676807
5-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 31531733

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-phenyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 86917946) is 5-phenyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-phenyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-phenyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole is FC(F)(F)c1ccnc(SCc2noc(-c3ccccc3)n2)n1.
What is the InChIKey of 5-phenyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is DTXBUJCJIUJMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4OS/c15-14(16,17)10-6-7-18-13(19-10)23-8-11-20-12(22-21-11)9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 5-phenyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole?
5-phenyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 338.31 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 86917946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).