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

C9H11F3N6OS — CID 36681115

IUPAC3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCCCc1noc(CSc2nnc(C(F)(F)F)n2N)n1
InChIInChI=1S/C9H11F3N6OS/c1-2-3-5-14-6(19-17-5)4-20-8-16-15-7(18(8)13)9(10,11)12/h2-4,13H2,1H3
InChIKeyXPFNRPAXCSXXQD-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.64
Rot. Bonds5

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

3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 36681115) has the molecular formula C9H11F3N6OS and a molecular weight of 308.29 g/mol. Its IUPAC name is 3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID36681115
Molecular FormulaC9H11F3N6OS
Molecular Weight308.29 g/mol
Exact Mass308.07
IUPAC Name3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCCCc1noc(CSc2nnc(C(F)(F)F)n2N)n1
InChIInChI=1S/C9H11F3N6OS/c1-2-3-5-14-6(19-17-5)4-20-8-16-15-7(18(8)13)9(10,11)12/h2-4,13H2,1H3
InChIKeyXPFNRPAXCSXXQD-UHFFFAOYSA-N
XLogP1.64
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 36681115) is 3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is CCCc1noc(CSc2nnc(C(F)(F)F)n2N)n1.
What is the InChIKey of 3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is XPFNRPAXCSXXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N6OS/c1-2-3-5-14-6(19-17-5)4-20-8-16-15-7(18(8)13)9(10,11)12/h2-4,13H2,1H3.
What are the key properties of 3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 308.29 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 36681115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).