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

C7H7F2N3O3S — CID 81217364

IUPAC2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C7H7F2N3O3S/c8-7(9,4(13)14)16-6-11-10-5(15)12(6)3-1-2-3/h3H,1-2H2,(H,10,15)(H,13,14)
InChIKeyOOJMZCFOCOIANU-UHFFFAOYSA-N
MW251.21 g/mol
LogP0.68
Rot. Bonds4

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

2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoroacetic acid (PubChem CID 81217364) has the molecular formula C7H7F2N3O3S and a molecular weight of 251.21 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoroacetic acid
PubChem CID81217364
Molecular FormulaC7H7F2N3O3S
Molecular Weight251.21 g/mol
Exact Mass251.02
IUPAC Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C7H7F2N3O3S/c8-7(9,4(13)14)16-6-11-10-5(15)12(6)3-1-2-3/h3H,1-2H2,(H,10,15)(H,13,14)
InChIKeyOOJMZCFOCOIANU-UHFFFAOYSA-N
XLogP0.68
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 50.68
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]-2,2-difluoroacetic acid?
The IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoroacetic acid (CID 81217364) is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoroacetic acid is O=C(O)C(F)(F)Sc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoroacetic acid?
The InChIKey is OOJMZCFOCOIANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2N3O3S/c8-7(9,4(13)14)16-6-11-10-5(15)12(6)3-1-2-3/h3H,1-2H2,(H,10,15)(H,13,14).
What are the key properties of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoroacetic acid?
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoroacetic acid has a molecular weight of 251.21 g/mol, XLogP of 0.68, 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]-2,2-difluoroacetic acid is sourced from PubChem (CID 81217364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).