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

C10H8FN3O3S — CID 55129553

IUPAC2-[[4-(4-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C10H8FN3O3S/c11-6-1-3-7(4-2-6)14-9(17)12-13-10(14)18-5-8(15)16/h1-4H,5H2,(H,12,17)(H,15,16)
InChIKeyNRZRNRQQCVFNCH-UHFFFAOYSA-N
MW269.26 g/mol
LogP0.88
Rot. Bonds4

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

2-[[4-(4-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 55129553) has the molecular formula C10H8FN3O3S and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID55129553
Molecular FormulaC10H8FN3O3S
Molecular Weight269.26 g/mol
Exact Mass269.03
IUPAC Name2-[[4-(4-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C10H8FN3O3S/c11-6-1-3-7(4-2-6)14-9(17)12-13-10(14)18-5-8(15)16/h1-4H,5H2,(H,12,17)(H,15,16)
InChIKeyNRZRNRQQCVFNCH-UHFFFAOYSA-N
XLogP0.88
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Triazole, 4a
CID 23244012
5-(isopropylthio)-4-phenyl-4H-1,2,4-triazol-3-ol
CID 2743358
2-[(5-hydroxy-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 2813956
Triazole, 4b
CID 25196159
N-(tert-butyl)-2-[(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)thio]acetamide
CID 973443
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 2081647
1-(4-Fluorophenyl)-3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]urea
CID 136018075
4-(4-fluorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one
CID 141765795
1-(4-fluorophenyl)-3-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]urea
CID 173343597
3-methylsulfanyl-4-phenyl-1H-1,2,4-triazol-5-one
CID 1238846
N-(3,4-difluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2081510
N-(2,4-difluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2081644

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 55129553) is 2-[[4-(4-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is NRZRNRQQCVFNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O3S/c11-6-1-3-7(4-2-6)14-9(17)12-13-10(14)18-5-8(15)16/h1-4H,5H2,(H,12,17)(H,15,16).
What are the key properties of 2-[[4-(4-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(4-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 269.26 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 55129553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).