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

C12H10F3N5OS2 — CID 67070949

IUPAC5-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESCCn1c(SCc2nc(-c3cccs3)no2)nnc1C(F)(F)F
InChIInChI=1S/C12H10F3N5OS2/c1-2-20-10(12(13,14)15)17-18-11(20)23-6-8-16-9(19-21-8)7-4-3-5-22-7/h3-5H,2,6H2,1H3
InChIKeyFHZUMSXYPWNPPX-UHFFFAOYSA-N
MW361.37 g/mol
LogP3.72
Rot. Bonds5

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

5-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole (PubChem CID 67070949) has the molecular formula C12H10F3N5OS2 and a molecular weight of 361.37 g/mol. Its IUPAC name is 5-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
PubChem CID67070949
Molecular FormulaC12H10F3N5OS2
Molecular Weight361.37 g/mol
Exact Mass361.03
IUPAC Name5-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESCCn1c(SCc2nc(-c3cccs3)no2)nnc1C(F)(F)F
InChIInChI=1S/C12H10F3N5OS2/c1-2-20-10(12(13,14)15)17-18-11(20)23-6-8-16-9(19-21-8)7-4-3-5-22-7/h3-5H,2,6H2,1H3
InChIKeyFHZUMSXYPWNPPX-UHFFFAOYSA-N
XLogP3.72
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 21380879
4-propan-2-yl-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-amine
CID 63089919
5-[(1-methylimidazol-2-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 18171310
5-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 51173934
4-propyl-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46805124
5-[(4-cyclohexyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 21380876
5-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 18192562
N,N-dimethyl-5-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-amine
CID 99842213
3-tert-butyl-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine
CID 35520303
5-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46508366
5-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 18147214
3-(4-chlorophenyl)-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 1007733

Frequently Asked Questions

What is the IUPAC name of 5-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole (CID 67070949) is 5-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole is CCn1c(SCc2nc(-c3cccs3)no2)nnc1C(F)(F)F.
What is the InChIKey of 5-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The InChIKey is FHZUMSXYPWNPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5OS2/c1-2-20-10(12(13,14)15)17-18-11(20)23-6-8-16-9(19-21-8)7-4-3-5-22-7/h3-5H,2,6H2,1H3.
What are the key properties of 5-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
5-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole has a molecular weight of 361.37 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 67070949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).