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

C7H8FN3O3S — CID 79356691

IUPAC2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid
SMILESO=C(O)C(F)Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C7H8FN3O3S/c8-4(5(12)13)15-7-10-9-6(14)11(7)3-1-2-3/h3-4H,1-2H2,(H,9,14)(H,12,13)
InChIKeyOOHJEBZMCGPBIC-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.38
Rot. Bonds4

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

2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid (PubChem CID 79356691) has the molecular formula C7H8FN3O3S and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid
PubChem CID79356691
Molecular FormulaC7H8FN3O3S
Molecular Weight233.22 g/mol
Exact Mass233.03
IUPAC Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid
SMILESO=C(O)C(F)Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C7H8FN3O3S/c8-4(5(12)13)15-7-10-9-6(14)11(7)3-1-2-3/h3-4H,1-2H2,(H,9,14)(H,12,13)
InChIKeyOOHJEBZMCGPBIC-UHFFFAOYSA-N
XLogP0.38
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid?
The IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid (CID 79356691) is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid.
What is the SMILES notation for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid?
The canonical SMILES for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid is O=C(O)C(F)Sc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid?
The InChIKey is OOHJEBZMCGPBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FN3O3S/c8-4(5(12)13)15-7-10-9-6(14)11(7)3-1-2-3/h3-4H,1-2H2,(H,9,14)(H,12,13).
What are the key properties of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid?
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid has a molecular weight of 233.22 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetic acid is sourced from PubChem (CID 79356691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).