5-(5-bromothiophen-2-yl)-2-(5-fluoro-2-methoxyphenyl)-4H-1,2,4-triazol-3-one

C13H9BrFN3O2S — CID 135825043

IUPAC5-(5-bromothiophen-2-yl)-2-(5-fluoro-2-methoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(F)cc1-n1nc(-c2ccc(Br)s2)[nH]c1=O
InChIInChI=1S/C13H9BrFN3O2S/c1-20-9-3-2-7(15)6-8(9)18-13(19)16-12(17-18)10-4-5-11(14)21-10/h2-6H,1H3,(H,16,17,19)
InChIKeyNXKYWSSSFVIQCT-UHFFFAOYSA-N
MW370.20 g/mol
LogP3.20
Rot. Bonds3

About 5-(5-bromothiophen-2-yl)-2-(5-fluoro-2-methoxyphenyl)-4H-1,2,4-triazol-3-one

5-(5-bromothiophen-2-yl)-2-(5-fluoro-2-methoxyphenyl)-4H-1,2,4-triazol-3-one (PubChem CID 135825043) has the molecular formula C13H9BrFN3O2S and a molecular weight of 370.20 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-2-(5-fluoro-2-methoxyphenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(5-bromothiophen-2-yl)-2-(5-fluoro-2-methoxyphenyl)-4H-1,2,4-triazol-3-one
PubChem CID135825043
Molecular FormulaC13H9BrFN3O2S
Molecular Weight370.20 g/mol
Exact Mass368.96
IUPAC Name5-(5-bromothiophen-2-yl)-2-(5-fluoro-2-methoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(F)cc1-n1nc(-c2ccc(Br)s2)[nH]c1=O
InChIInChI=1S/C13H9BrFN3O2S/c1-20-9-3-2-7(15)6-8(9)18-13(19)16-12(17-18)10-4-5-11(14)21-10/h2-6H,1H3,(H,16,17,19)
InChIKeyNXKYWSSSFVIQCT-UHFFFAOYSA-N
XLogP3.20
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.20
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromothiophen-2-yl)-2-(5-fluoro-2-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(5-bromothiophen-2-yl)-2-(5-fluoro-2-methoxyphenyl)-4H-1,2,4-triazol-3-one (CID 135825043) is 5-(5-bromothiophen-2-yl)-2-(5-fluoro-2-methoxyphenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(5-bromothiophen-2-yl)-2-(5-fluoro-2-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(5-bromothiophen-2-yl)-2-(5-fluoro-2-methoxyphenyl)-4H-1,2,4-triazol-3-one is COc1ccc(F)cc1-n1nc(-c2ccc(Br)s2)[nH]c1=O.
What is the InChIKey of 5-(5-bromothiophen-2-yl)-2-(5-fluoro-2-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is NXKYWSSSFVIQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3O2S/c1-20-9-3-2-7(15)6-8(9)18-13(19)16-12(17-18)10-4-5-11(14)21-10/h2-6H,1H3,(H,16,17,19).
What are the key properties of 5-(5-bromothiophen-2-yl)-2-(5-fluoro-2-methoxyphenyl)-4H-1,2,4-triazol-3-one?
5-(5-bromothiophen-2-yl)-2-(5-fluoro-2-methoxyphenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 370.20 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromothiophen-2-yl)-2-(5-fluoro-2-methoxyphenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135825043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).