3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

C9H13F3N4OS — CID 62882322

IUPAC3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCC(N)C(Sc1n[nH]c(=O)n1C1CC1)C(F)(F)F
InChIInChI=1S/C9H13F3N4OS/c1-4(13)6(9(10,11)12)18-8-15-14-7(17)16(8)5-2-3-5/h4-6H,2-3,13H2,1H3,(H,14,17)
InChIKeyPGLJDDPFXDMOME-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.28
Rot. Bonds4

About 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 62882322) has the molecular formula C9H13F3N4OS and a molecular weight of 282.29 g/mol. Its IUPAC name is 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID62882322
Molecular FormulaC9H13F3N4OS
Molecular Weight282.29 g/mol
Exact Mass282.08
IUPAC Name3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCC(N)C(Sc1n[nH]c(=O)n1C1CC1)C(F)(F)F
InChIInChI=1S/C9H13F3N4OS/c1-4(13)6(9(10,11)12)18-8-15-14-7(17)16(8)5-2-3-5/h4-6H,2-3,13H2,1H3,(H,14,17)
InChIKeyPGLJDDPFXDMOME-UHFFFAOYSA-N
XLogP1.28
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 62882322) is 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is CC(N)C(Sc1n[nH]c(=O)n1C1CC1)C(F)(F)F.
What is the InChIKey of 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is PGLJDDPFXDMOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4OS/c1-4(13)6(9(10,11)12)18-8-15-14-7(17)16(8)5-2-3-5/h4-6H,2-3,13H2,1H3,(H,14,17).
What are the key properties of 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 282.29 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).