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

C10H13F3N6OS — CID 35358602

IUPAC3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1nc(CSc2nnc(C(F)(F)F)n2N)no1
InChIInChI=1S/C10H13F3N6OS/c1-9(2,3)7-15-5(18-20-7)4-21-8-17-16-6(19(8)14)10(11,12)13/h4,14H2,1-3H3
InChIKeyBWXWIWWBHQJHKK-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.98
Rot. Bonds3

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

3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 35358602) has the molecular formula C10H13F3N6OS and a molecular weight of 322.32 g/mol. Its IUPAC name is 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID35358602
Molecular FormulaC10H13F3N6OS
Molecular Weight322.32 g/mol
Exact Mass322.08
IUPAC Name3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1nc(CSc2nnc(C(F)(F)F)n2N)no1
InChIInChI=1S/C10H13F3N6OS/c1-9(2,3)7-15-5(18-20-7)4-21-8-17-16-6(19(8)14)10(11,12)13/h4,14H2,1-3H3
InChIKeyBWXWIWWBHQJHKK-UHFFFAOYSA-N
XLogP1.98
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 35358602) is 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is CC(C)(C)c1nc(CSc2nnc(C(F)(F)F)n2N)no1.
What is the InChIKey of 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is BWXWIWWBHQJHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N6OS/c1-9(2,3)7-15-5(18-20-7)4-21-8-17-16-6(19(8)14)10(11,12)13/h4,14H2,1-3H3.
What are the key properties of 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 322.32 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 35358602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).