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

C10H7F2N3O3S — CID 62895981

IUPAC2-[[4-(2,5-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(=O)n1-c1cc(F)ccc1F
InChIInChI=1S/C10H7F2N3O3S/c11-5-1-2-6(12)7(3-5)15-9(18)13-14-10(15)19-4-8(16)17/h1-3H,4H2,(H,13,18)(H,16,17)
InChIKeyURDMXGNALLTUJI-UHFFFAOYSA-N
MW287.25 g/mol
LogP1.02
Rot. Bonds4

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

2-[[4-(2,5-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 62895981) has the molecular formula C10H7F2N3O3S and a molecular weight of 287.25 g/mol. Its IUPAC name is 2-[[4-(2,5-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2,5-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID62895981
Molecular FormulaC10H7F2N3O3S
Molecular Weight287.25 g/mol
Exact Mass287.02
IUPAC Name2-[[4-(2,5-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(=O)n1-c1cc(F)ccc1F
InChIInChI=1S/C10H7F2N3O3S/c11-5-1-2-6(12)7(3-5)15-9(18)13-14-10(15)19-4-8(16)17/h1-3H,4H2,(H,13,18)(H,16,17)
InChIKeyURDMXGNALLTUJI-UHFFFAOYSA-N
XLogP1.02
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2,5-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 62895981) is 2-[[4-(2,5-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2,5-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2,5-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(=O)n1-c1cc(F)ccc1F.
What is the InChIKey of 2-[[4-(2,5-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is URDMXGNALLTUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N3O3S/c11-5-1-2-6(12)7(3-5)15-9(18)13-14-10(15)19-4-8(16)17/h1-3H,4H2,(H,13,18)(H,16,17).
What are the key properties of 2-[[4-(2,5-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2,5-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 287.25 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 62895981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).