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

C6H7F2N3O3S — CID 81217257

IUPAC2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoroacetic acid
SMILESCCn1c(SC(F)(F)C(=O)O)n[nH]c1=O
InChIInChI=1S/C6H7F2N3O3S/c1-2-11-4(14)9-10-5(11)15-6(7,8)3(12)13/h2H2,1H3,(H,9,14)(H,12,13)
InChIKeyIPXSSILTXGNSDD-UHFFFAOYSA-N
MW239.20 g/mol
LogP0.36
Rot. Bonds4

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

2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoroacetic acid (PubChem CID 81217257) has the molecular formula C6H7F2N3O3S and a molecular weight of 239.20 g/mol. Its IUPAC name is 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoroacetic acid
PubChem CID81217257
Molecular FormulaC6H7F2N3O3S
Molecular Weight239.20 g/mol
Exact Mass239.02
IUPAC Name2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoroacetic acid
SMILESCCn1c(SC(F)(F)C(=O)O)n[nH]c1=O
InChIInChI=1S/C6H7F2N3O3S/c1-2-11-4(14)9-10-5(11)15-6(7,8)3(12)13/h2H2,1H3,(H,9,14)(H,12,13)
InChIKeyIPXSSILTXGNSDD-UHFFFAOYSA-N
XLogP0.36
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
CID 80996952
2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
CID 62882041
4-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 63899419
2-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid
CID 55129288
2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
CID 55128675
2-amino-2-cyclopropyl-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 63919086
2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid
CID 62883988
propan-2-yl 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 60626356
2-ethoxy-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 63099313
2-(ethylamino)-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid
CID 62883636
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid
CID 55129290
2-cyclopropyl-2-(cyclopropylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 63919279

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoroacetic acid (CID 81217257) is 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoroacetic acid is CCn1c(SC(F)(F)C(=O)O)n[nH]c1=O.
What is the InChIKey of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoroacetic acid?
The InChIKey is IPXSSILTXGNSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2N3O3S/c1-2-11-4(14)9-10-5(11)15-6(7,8)3(12)13/h2H2,1H3,(H,9,14)(H,12,13).
What are the key properties of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoroacetic acid?
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoroacetic acid has a molecular weight of 239.20 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoroacetic acid is sourced from PubChem (CID 81217257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).