2-(5-bromo-2-hydroxyphenyl)-5-(5-chlorothiophen-2-yl)-4H-1,2,4-triazol-3-one

C12H7BrClN3O2S — CID 135443315

IUPAC2-(5-bromo-2-hydroxyphenyl)-5-(5-chlorothiophen-2-yl)-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(-c2ccc(Cl)s2)nn1-c1cc(Br)ccc1O
InChIInChI=1S/C12H7BrClN3O2S/c13-6-1-2-8(18)7(5-6)17-12(19)15-11(16-17)9-3-4-10(14)20-9/h1-5,18H,(H,15,16,19)
InChIKeyLJUJKOJYQQZJLI-UHFFFAOYSA-N
MW372.63 g/mol
LogP3.41
Rot. Bonds2

About 2-(5-bromo-2-hydroxyphenyl)-5-(5-chlorothiophen-2-yl)-4H-1,2,4-triazol-3-one

2-(5-bromo-2-hydroxyphenyl)-5-(5-chlorothiophen-2-yl)-4H-1,2,4-triazol-3-one (PubChem CID 135443315) has the molecular formula C12H7BrClN3O2S and a molecular weight of 372.63 g/mol. Its IUPAC name is 2-(5-bromo-2-hydroxyphenyl)-5-(5-chlorothiophen-2-yl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(5-bromo-2-hydroxyphenyl)-5-(5-chlorothiophen-2-yl)-4H-1,2,4-triazol-3-one
PubChem CID135443315
Molecular FormulaC12H7BrClN3O2S
Molecular Weight372.63 g/mol
Exact Mass370.91
IUPAC Name2-(5-bromo-2-hydroxyphenyl)-5-(5-chlorothiophen-2-yl)-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(-c2ccc(Cl)s2)nn1-c1cc(Br)ccc1O
InChIInChI=1S/C12H7BrClN3O2S/c13-6-1-2-8(18)7(5-6)17-12(19)15-11(16-17)9-3-4-10(14)20-9/h1-5,18H,(H,15,16,19)
InChIKeyLJUJKOJYQQZJLI-UHFFFAOYSA-N
XLogP3.41
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.63
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-hydroxyphenyl)-5-(5-chlorothiophen-2-yl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(5-bromo-2-hydroxyphenyl)-5-(5-chlorothiophen-2-yl)-4H-1,2,4-triazol-3-one (CID 135443315) is 2-(5-bromo-2-hydroxyphenyl)-5-(5-chlorothiophen-2-yl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(5-bromo-2-hydroxyphenyl)-5-(5-chlorothiophen-2-yl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(5-bromo-2-hydroxyphenyl)-5-(5-chlorothiophen-2-yl)-4H-1,2,4-triazol-3-one is O=c1[nH]c(-c2ccc(Cl)s2)nn1-c1cc(Br)ccc1O.
What is the InChIKey of 2-(5-bromo-2-hydroxyphenyl)-5-(5-chlorothiophen-2-yl)-4H-1,2,4-triazol-3-one?
The InChIKey is LJUJKOJYQQZJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClN3O2S/c13-6-1-2-8(18)7(5-6)17-12(19)15-11(16-17)9-3-4-10(14)20-9/h1-5,18H,(H,15,16,19).
What are the key properties of 2-(5-bromo-2-hydroxyphenyl)-5-(5-chlorothiophen-2-yl)-4H-1,2,4-triazol-3-one?
2-(5-bromo-2-hydroxyphenyl)-5-(5-chlorothiophen-2-yl)-4H-1,2,4-triazol-3-one has a molecular weight of 372.63 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-hydroxyphenyl)-5-(5-chlorothiophen-2-yl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135443315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).