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

C9H11F3N6OS — CID 47148375

IUPAC3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCCc1noc(C(C)Sc2nnc(C(F)(F)F)n2N)n1
InChIInChI=1S/C9H11F3N6OS/c1-3-5-14-6(19-17-5)4(2)20-8-16-15-7(18(8)13)9(10,11)12/h4H,3,13H2,1-2H3
InChIKeyXFNXUPXZUDRYOL-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.81
Rot. Bonds4

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

3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 47148375) has the molecular formula C9H11F3N6OS and a molecular weight of 308.29 g/mol. Its IUPAC name is 3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID47148375
Molecular FormulaC9H11F3N6OS
Molecular Weight308.29 g/mol
Exact Mass308.07
IUPAC Name3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCCc1noc(C(C)Sc2nnc(C(F)(F)F)n2N)n1
InChIInChI=1S/C9H11F3N6OS/c1-3-5-14-6(19-17-5)4(2)20-8-16-15-7(18(8)13)9(10,11)12/h4H,3,13H2,1-2H3
InChIKeyXFNXUPXZUDRYOL-UHFFFAOYSA-N
XLogP1.81
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 47148375) is 3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is CCc1noc(C(C)Sc2nnc(C(F)(F)F)n2N)n1.
What is the InChIKey of 3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is XFNXUPXZUDRYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N6OS/c1-3-5-14-6(19-17-5)4(2)20-8-16-15-7(18(8)13)9(10,11)12/h4H,3,13H2,1-2H3.
What are the key properties of 3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 308.29 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 47148375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).