5-(3-chlorophenyl)-3-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

C14H11ClF3N5OS — CID 67070580

IUPAC5-(3-chlorophenyl)-3-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCn1c(SCc2noc(-c3cccc(Cl)c3)n2)nnc1C(F)(F)F
InChIInChI=1S/C14H11ClF3N5OS/c1-2-23-12(14(16,17)18)20-21-13(23)25-7-10-19-11(24-22-10)8-4-3-5-9(15)6-8/h3-6H,2,7H2,1H3
InChIKeyZYDKXNXTAKAFBS-UHFFFAOYSA-N
MW389.79 g/mol
LogP4.31
Rot. Bonds5

About 5-(3-chlorophenyl)-3-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

5-(3-chlorophenyl)-3-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 67070580) has the molecular formula C14H11ClF3N5OS and a molecular weight of 389.79 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-chlorophenyl)-3-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID67070580
Molecular FormulaC14H11ClF3N5OS
Molecular Weight389.79 g/mol
Exact Mass389.03
IUPAC Name5-(3-chlorophenyl)-3-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCn1c(SCc2noc(-c3cccc(Cl)c3)n2)nnc1C(F)(F)F
InChIInChI=1S/C14H11ClF3N5OS/c1-2-23-12(14(16,17)18)20-21-13(23)25-7-10-19-11(24-22-10)8-4-3-5-9(15)6-8/h3-6H,2,7H2,1H3
InChIKeyZYDKXNXTAKAFBS-UHFFFAOYSA-N
XLogP4.31
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.79
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-3-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3-chlorophenyl)-3-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 67070580) is 5-(3-chlorophenyl)-3-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-chlorophenyl)-3-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-chlorophenyl)-3-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is CCn1c(SCc2noc(-c3cccc(Cl)c3)n2)nnc1C(F)(F)F.
What is the InChIKey of 5-(3-chlorophenyl)-3-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is ZYDKXNXTAKAFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N5OS/c1-2-23-12(14(16,17)18)20-21-13(23)25-7-10-19-11(24-22-10)8-4-3-5-9(15)6-8/h3-6H,2,7H2,1H3.
What are the key properties of 5-(3-chlorophenyl)-3-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
5-(3-chlorophenyl)-3-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 389.79 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-3-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 67070580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).