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

C10H6BrF2N3O3S — CID 102855097

IUPAC2-[[4-(5-bromo-2,4-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(=O)n1-c1cc(Br)c(F)cc1F
InChIInChI=1S/C10H6BrF2N3O3S/c11-4-1-7(6(13)2-5(4)12)16-9(19)14-15-10(16)20-3-8(17)18/h1-2H,3H2,(H,14,19)(H,17,18)
InChIKeyVDZRCJVUAKILKE-UHFFFAOYSA-N
MW366.14 g/mol
LogP1.78
Rot. Bonds4

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

2-[[4-(5-bromo-2,4-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 102855097) has the molecular formula C10H6BrF2N3O3S and a molecular weight of 366.14 g/mol. Its IUPAC name is 2-[[4-(5-bromo-2,4-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(5-bromo-2,4-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID102855097
Molecular FormulaC10H6BrF2N3O3S
Molecular Weight366.14 g/mol
Exact Mass364.93
IUPAC Name2-[[4-(5-bromo-2,4-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(=O)n1-c1cc(Br)c(F)cc1F
InChIInChI=1S/C10H6BrF2N3O3S/c11-4-1-7(6(13)2-5(4)12)16-9(19)14-15-10(16)20-3-8(17)18/h1-2H,3H2,(H,14,19)(H,17,18)
InChIKeyVDZRCJVUAKILKE-UHFFFAOYSA-N
XLogP1.78
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.14
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-bromo-2,4-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(5-bromo-2,4-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 102855097) is 2-[[4-(5-bromo-2,4-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(5-bromo-2,4-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(5-bromo-2,4-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(=O)n1-c1cc(Br)c(F)cc1F.
What is the InChIKey of 2-[[4-(5-bromo-2,4-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is VDZRCJVUAKILKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF2N3O3S/c11-4-1-7(6(13)2-5(4)12)16-9(19)14-15-10(16)20-3-8(17)18/h1-2H,3H2,(H,14,19)(H,17,18).
What are the key properties of 2-[[4-(5-bromo-2,4-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(5-bromo-2,4-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 366.14 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-bromo-2,4-difluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 102855097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).