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

C10H13F3N6OS — CID 46567529

IUPAC3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCC(C)c1noc(C(C)Sc2nnc(C(F)(F)F)n2N)n1
InChIInChI=1S/C10H13F3N6OS/c1-4(2)6-15-7(20-18-6)5(3)21-9-17-16-8(19(9)14)10(11,12)13/h4-5H,14H2,1-3H3
InChIKeyOMFOBHUQWYJMSM-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.37
Rot. Bonds4

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

3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 46567529) has the molecular formula C10H13F3N6OS and a molecular weight of 322.32 g/mol. Its IUPAC name is 3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID46567529
Molecular FormulaC10H13F3N6OS
Molecular Weight322.32 g/mol
Exact Mass322.08
IUPAC Name3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCC(C)c1noc(C(C)Sc2nnc(C(F)(F)F)n2N)n1
InChIInChI=1S/C10H13F3N6OS/c1-4(2)6-15-7(20-18-6)5(3)21-9-17-16-8(19(9)14)10(11,12)13/h4-5H,14H2,1-3H3
InChIKeyOMFOBHUQWYJMSM-UHFFFAOYSA-N
XLogP2.37
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 46567529) is 3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is CC(C)c1noc(C(C)Sc2nnc(C(F)(F)F)n2N)n1.
What is the InChIKey of 3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is OMFOBHUQWYJMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N6OS/c1-4(2)6-15-7(20-18-6)5(3)21-9-17-16-8(19(9)14)10(11,12)13/h4-5H,14H2,1-3H3.
What are the key properties of 3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 322.32 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 46567529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).