2-[[5-oxo-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C7H8F3N3O3S — CID 55173985

IUPAC2-[[5-oxo-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(=O)n1CCC(F)(F)F
InChIInChI=1S/C7H8F3N3O3S/c8-7(9,10)1-2-13-5(16)11-12-6(13)17-3-4(14)15/h1-3H2,(H,11,16)(H,14,15)
InChIKeyNGORRMJHULXCDG-UHFFFAOYSA-N
MW271.22 g/mol
LogP0.70
Rot. Bonds5

About 2-[[5-oxo-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-oxo-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 55173985) has the molecular formula C7H8F3N3O3S and a molecular weight of 271.22 g/mol. Its IUPAC name is 2-[[5-oxo-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-oxo-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID55173985
Molecular FormulaC7H8F3N3O3S
Molecular Weight271.22 g/mol
Exact Mass271.02
IUPAC Name2-[[5-oxo-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(=O)n1CCC(F)(F)F
InChIInChI=1S/C7H8F3N3O3S/c8-7(9,10)1-2-13-5(16)11-12-6(13)17-3-4(14)15/h1-3H2,(H,11,16)(H,14,15)
InChIKeyNGORRMJHULXCDG-UHFFFAOYSA-N
XLogP0.70
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-oxo-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-oxo-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 55173985) is 2-[[5-oxo-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-oxo-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-oxo-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(=O)n1CCC(F)(F)F.
What is the InChIKey of 2-[[5-oxo-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is NGORRMJHULXCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O3S/c8-7(9,10)1-2-13-5(16)11-12-6(13)17-3-4(14)15/h1-3H2,(H,11,16)(H,14,15).
What are the key properties of 2-[[5-oxo-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-oxo-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 271.22 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-oxo-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 55173985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).