2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C14H8ClF3N4O2S — CID 172744451

IUPAC2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCc2nnc(-c3ccccc3Cl)o2)[nH]1
InChIInChI=1S/C14H8ClF3N4O2S/c15-8-4-2-1-3-7(8)12-22-21-11(24-12)6-25-13-19-9(14(16,17)18)5-10(23)20-13/h1-5H,6H2,(H,19,20,23)
InChIKeyJNMANTUIUGWLEX-UHFFFAOYSA-N
MW388.76 g/mol
LogP3.78
Rot. Bonds4

About 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 172744451) has the molecular formula C14H8ClF3N4O2S and a molecular weight of 388.76 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID172744451
Molecular FormulaC14H8ClF3N4O2S
Molecular Weight388.76 g/mol
Exact Mass388.00
IUPAC Name2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCc2nnc(-c3ccccc3Cl)o2)[nH]1
InChIInChI=1S/C14H8ClF3N4O2S/c15-8-4-2-1-3-7(8)12-22-21-11(24-12)6-25-13-19-9(14(16,17)18)5-10(23)20-13/h1-5H,6H2,(H,19,20,23)
InChIKeyJNMANTUIUGWLEX-UHFFFAOYSA-N
XLogP3.78
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.76
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 172744451) is 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(SCc2nnc(-c3ccccc3Cl)o2)[nH]1.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is JNMANTUIUGWLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N4O2S/c15-8-4-2-1-3-7(8)12-22-21-11(24-12)6-25-13-19-9(14(16,17)18)5-10(23)20-13/h1-5H,6H2,(H,19,20,23).
What are the key properties of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 388.76 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 172744451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).