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

C9H13F3N4OS — CID 94771400

IUPAC3-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(SC[C@@H]2CCCCO2)nnc1C(F)(F)F
InChIInChI=1S/C9H13F3N4OS/c10-9(11,12)7-14-15-8(16(7)13)18-5-6-3-1-2-4-17-6/h6H,1-5,13H2/t6-/m0/s1
InChIKeyIZOJRYRCZDJLIE-LURJTMIESA-N
MW282.29 g/mol
LogP1.67
Rot. Bonds3

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

3-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 94771400) has the molecular formula C9H13F3N4OS and a molecular weight of 282.29 g/mol. Its IUPAC name is 3-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID94771400
Molecular FormulaC9H13F3N4OS
Molecular Weight282.29 g/mol
Exact Mass282.08
IUPAC Name3-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(SC[C@@H]2CCCCO2)nnc1C(F)(F)F
InChIInChI=1S/C9H13F3N4OS/c10-9(11,12)7-14-15-8(16(7)13)18-5-6-3-1-2-4-17-6/h6H,1-5,13H2/t6-/m0/s1
InChIKeyIZOJRYRCZDJLIE-LURJTMIESA-N
XLogP1.67
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 94771400) is 3-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is Nn1c(SC[C@@H]2CCCCO2)nnc1C(F)(F)F.
What is the InChIKey of 3-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is IZOJRYRCZDJLIE-LURJTMIESA-N. The full InChI is InChI=1S/C9H13F3N4OS/c10-9(11,12)7-14-15-8(16(7)13)18-5-6-3-1-2-4-17-6/h6H,1-5,13H2/t6-/m0/s1.
What are the key properties of 3-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 282.29 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-oxan-2-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 94771400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).