3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine

C13H11F3N6OS — CID 38868994

IUPAC3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2nc(Cc3ccccc3)no2)nnc1C(F)(F)F
InChIInChI=1S/C13H11F3N6OS/c14-13(15,16)11-19-20-12(22(11)17)24-7-10-18-9(21-23-10)6-8-4-2-1-3-5-8/h1-5H,6-7,17H2
InChIKeyZWDCOCIGWYJBGT-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.28
Rot. Bonds5

About 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine

3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 38868994) has the molecular formula C13H11F3N6OS and a molecular weight of 356.33 g/mol. Its IUPAC name is 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID38868994
Molecular FormulaC13H11F3N6OS
Molecular Weight356.33 g/mol
Exact Mass356.07
IUPAC Name3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2nc(Cc3ccccc3)no2)nnc1C(F)(F)F
InChIInChI=1S/C13H11F3N6OS/c14-13(15,16)11-19-20-12(22(11)17)24-7-10-18-9(21-23-10)6-8-4-2-1-3-5-8/h1-5H,6-7,17H2
InChIKeyZWDCOCIGWYJBGT-UHFFFAOYSA-N
XLogP2.28
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-amine
CID 43075409
3-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 60564239
3-benzyl-5-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 38873947
3-[(3-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 78761349
3-benzyl-5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 38870953
3-benzyl-5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 43075253
3-benzyl-5-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 38870928
3-benzyl-5-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 38866660
3-benzyl-5-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 38865760
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-benzylphenyl)acetamide
CID 7845350
N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 167965061
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 38871235

Frequently Asked Questions

What is the IUPAC name of 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 38868994) is 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is Nn1c(SCc2nc(Cc3ccccc3)no2)nnc1C(F)(F)F.
What is the InChIKey of 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is ZWDCOCIGWYJBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N6OS/c14-13(15,16)11-19-20-12(22(11)17)24-7-10-18-9(21-23-10)6-8-4-2-1-3-5-8/h1-5H,6-7,17H2.
What are the key properties of 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 356.33 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 38868994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).