5-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]-1,2,4-oxadiazole

C19H16F6N4OS — CID 87986432

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]-1,2,4-oxadiazole
SMILESCc1nc(SC(C)c2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)nc(C)c1C
InChIInChI=1S/C19H16F6N4OS/c1-8-9(2)26-17(27-10(8)3)31-11(4)15-28-16(30-29-15)12-5-13(18(20,21)22)7-14(6-12)19(23,24)25/h5-7,11H,1-4H3
InChIKeyWLJPNZMJVQNCMI-UHFFFAOYSA-N
MW462.42 g/mol
LogP6.34
Rot. Bonds4

About 5-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]-1,2,4-oxadiazole

5-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]-1,2,4-oxadiazole (PubChem CID 87986432) has the molecular formula C19H16F6N4OS and a molecular weight of 462.42 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]-1,2,4-oxadiazole
PubChem CID87986432
Molecular FormulaC19H16F6N4OS
Molecular Weight462.42 g/mol
Exact Mass462.09
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]-1,2,4-oxadiazole
SMILESCc1nc(SC(C)c2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)nc(C)c1C
InChIInChI=1S/C19H16F6N4OS/c1-8-9(2)26-17(27-10(8)3)31-11(4)15-28-16(30-29-15)12-5-13(18(20,21)22)7-14(6-12)19(23,24)25/h5-7,11H,1-4H3
InChIKeyWLJPNZMJVQNCMI-UHFFFAOYSA-N
XLogP6.34
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.42
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]-1,2,4-oxadiazole (CID 87986432) is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]-1,2,4-oxadiazole is Cc1nc(SC(C)c2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)nc(C)c1C.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]-1,2,4-oxadiazole?
The InChIKey is WLJPNZMJVQNCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N4OS/c1-8-9(2)26-17(27-10(8)3)31-11(4)15-28-16(30-29-15)12-5-13(18(20,21)22)7-14(6-12)19(23,24)25/h5-7,11H,1-4H3.
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]-1,2,4-oxadiazole?
5-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]-1,2,4-oxadiazole has a molecular weight of 462.42 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 87986432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).