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

C7H7F4N3O3S — CID 114169829

IUPAC2-[[5-oxo-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(=O)n1CC(F)(F)C(F)F
InChIInChI=1S/C7H7F4N3O3S/c8-4(9)7(10,11)2-14-5(17)12-13-6(14)18-1-3(15)16/h4H,1-2H2,(H,12,17)(H,15,16)
InChIKeyNWVOCYAKDQHHBA-UHFFFAOYSA-N
MW289.21 g/mol
LogP0.65
Rot. Bonds6

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

2-[[5-oxo-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 114169829) has the molecular formula C7H7F4N3O3S and a molecular weight of 289.21 g/mol. Its IUPAC name is 2-[[5-oxo-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-oxo-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID114169829
Molecular FormulaC7H7F4N3O3S
Molecular Weight289.21 g/mol
Exact Mass289.01
IUPAC Name2-[[5-oxo-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(=O)n1CC(F)(F)C(F)F
InChIInChI=1S/C7H7F4N3O3S/c8-4(9)7(10,11)2-14-5(17)12-13-6(14)18-1-3(15)16/h4H,1-2H2,(H,12,17)(H,15,16)
InChIKeyNWVOCYAKDQHHBA-UHFFFAOYSA-N
XLogP0.65
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-[[5-oxo-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-oxo-4-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113328129
2-[[5-oxo-4-(2,3,3-trimethylbutyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83146666
2-[[4-(3-methyl-2-propan-2-ylbutyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102908249
2-[(4-amino-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 63748539
2-[[4-[(1-methylcyclopentyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63829253
2-[[5-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79350789
2-[[4-(3-cyclopentylpropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114136254
2-[[5-oxo-4-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896008
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
CID 80996952
2-[[4-[(3-methoxyoxolan-3-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113450910
2-[[4-[4-(difluoromethoxy)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896167
2-[[4-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896373

Frequently Asked Questions

What is the IUPAC name of 2-[[5-oxo-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-oxo-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 114169829) is 2-[[5-oxo-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-oxo-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-oxo-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(=O)n1CC(F)(F)C(F)F.
What is the InChIKey of 2-[[5-oxo-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is NWVOCYAKDQHHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F4N3O3S/c8-4(9)7(10,11)2-14-5(17)12-13-6(14)18-1-3(15)16/h4H,1-2H2,(H,12,17)(H,15,16).
What are the key properties of 2-[[5-oxo-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-oxo-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 289.21 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-oxo-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 114169829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).