3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid

C12H14F3N3O2S — CID 63099266

IUPAC3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(Sc1nnc(C2CC2)n1C1CC1)C(F)(F)F
InChIInChI=1S/C12H14F3N3O2S/c13-12(14,15)8(5-9(19)20)21-11-17-16-10(6-1-2-6)18(11)7-3-4-7/h6-8H,1-5H2,(H,19,20)
InChIKeyPSVVKRWMIWSNOB-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.99
Rot. Bonds6

About 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid

3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid (PubChem CID 63099266) has the molecular formula C12H14F3N3O2S and a molecular weight of 321.32 g/mol. Its IUPAC name is 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid
PubChem CID63099266
Molecular FormulaC12H14F3N3O2S
Molecular Weight321.32 g/mol
Exact Mass321.08
IUPAC Name3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(Sc1nnc(C2CC2)n1C1CC1)C(F)(F)F
InChIInChI=1S/C12H14F3N3O2S/c13-12(14,15)8(5-9(19)20)21-11-17-16-10(6-1-2-6)18(11)7-3-4-7/h6-8H,1-5H2,(H,19,20)
InChIKeyPSVVKRWMIWSNOB-UHFFFAOYSA-N
XLogP2.99
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid (CID 63099266) is 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid is O=C(O)CC(Sc1nnc(C2CC2)n1C1CC1)C(F)(F)F.
What is the InChIKey of 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid?
The InChIKey is PSVVKRWMIWSNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2S/c13-12(14,15)8(5-9(19)20)21-11-17-16-10(6-1-2-6)18(11)7-3-4-7/h6-8H,1-5H2,(H,19,20).
What are the key properties of 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid?
3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid has a molecular weight of 321.32 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 63099266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).