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

C9H9F3N6OS — CID 47364584

IUPAC3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2noc(C3CC3)n2)nnc1C(F)(F)F
InChIInChI=1S/C9H9F3N6OS/c10-9(11,12)7-15-16-8(18(7)13)20-3-5-14-6(19-17-5)4-1-2-4/h4H,1-3,13H2
InChIKeyOGVKBECYKWRTJG-UHFFFAOYSA-N
MW306.27 g/mol
LogP1.56
Rot. Bonds4

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

3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 47364584) has the molecular formula C9H9F3N6OS and a molecular weight of 306.27 g/mol. Its IUPAC name is 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID47364584
Molecular FormulaC9H9F3N6OS
Molecular Weight306.27 g/mol
Exact Mass306.05
IUPAC Name3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2noc(C3CC3)n2)nnc1C(F)(F)F
InChIInChI=1S/C9H9F3N6OS/c10-9(11,12)7-15-16-8(18(7)13)20-3-5-14-6(19-17-5)4-1-2-4/h4H,1-3,13H2
InChIKeyOGVKBECYKWRTJG-UHFFFAOYSA-N
XLogP1.56
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 47364584) is 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is Nn1c(SCc2noc(C3CC3)n2)nnc1C(F)(F)F.
What is the InChIKey of 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is OGVKBECYKWRTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N6OS/c10-9(11,12)7-15-16-8(18(7)13)20-3-5-14-6(19-17-5)4-1-2-4/h4H,1-3,13H2.
What are the key properties of 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 306.27 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 47364584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).