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

C13H8Br2ClN3O2S — CID 135825052

IUPAC2-(3-bromo-5-chloro-2-methoxyphenyl)-5-(5-bromothiophen-2-yl)-4H-1,2,4-triazol-3-one
SMILESCOc1c(Br)cc(Cl)cc1-n1nc(-c2ccc(Br)s2)[nH]c1=O
InChIInChI=1S/C13H8Br2ClN3O2S/c1-21-11-7(14)4-6(16)5-8(11)19-13(20)17-12(18-19)9-2-3-10(15)22-9/h2-5H,1H3,(H,17,18,20)
InChIKeyYCLSFRAJLOIQEF-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.48
Rot. Bonds3

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

2-(3-bromo-5-chloro-2-methoxyphenyl)-5-(5-bromothiophen-2-yl)-4H-1,2,4-triazol-3-one (PubChem CID 135825052) has the molecular formula C13H8Br2ClN3O2S and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-(3-bromo-5-chloro-2-methoxyphenyl)-5-(5-bromothiophen-2-yl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(3-bromo-5-chloro-2-methoxyphenyl)-5-(5-bromothiophen-2-yl)-4H-1,2,4-triazol-3-one
PubChem CID135825052
Molecular FormulaC13H8Br2ClN3O2S
Molecular Weight465.55 g/mol
Exact Mass462.84
IUPAC Name2-(3-bromo-5-chloro-2-methoxyphenyl)-5-(5-bromothiophen-2-yl)-4H-1,2,4-triazol-3-one
SMILESCOc1c(Br)cc(Cl)cc1-n1nc(-c2ccc(Br)s2)[nH]c1=O
InChIInChI=1S/C13H8Br2ClN3O2S/c1-21-11-7(14)4-6(16)5-8(11)19-13(20)17-12(18-19)9-2-3-10(15)22-9/h2-5H,1H3,(H,17,18,20)
InChIKeyYCLSFRAJLOIQEF-UHFFFAOYSA-N
XLogP4.48
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3-bromo-5-chloro-2-methoxyphenyl)-5-(5-bromothiophen-2-yl)-4H-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-chloro-2-methoxyphenyl)-5-(5-bromothiophen-2-yl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(3-bromo-5-chloro-2-methoxyphenyl)-5-(5-bromothiophen-2-yl)-4H-1,2,4-triazol-3-one (CID 135825052) is 2-(3-bromo-5-chloro-2-methoxyphenyl)-5-(5-bromothiophen-2-yl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(3-bromo-5-chloro-2-methoxyphenyl)-5-(5-bromothiophen-2-yl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(3-bromo-5-chloro-2-methoxyphenyl)-5-(5-bromothiophen-2-yl)-4H-1,2,4-triazol-3-one is COc1c(Br)cc(Cl)cc1-n1nc(-c2ccc(Br)s2)[nH]c1=O.
What is the InChIKey of 2-(3-bromo-5-chloro-2-methoxyphenyl)-5-(5-bromothiophen-2-yl)-4H-1,2,4-triazol-3-one?
The InChIKey is YCLSFRAJLOIQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2ClN3O2S/c1-21-11-7(14)4-6(16)5-8(11)19-13(20)17-12(18-19)9-2-3-10(15)22-9/h2-5H,1H3,(H,17,18,20).
What are the key properties of 2-(3-bromo-5-chloro-2-methoxyphenyl)-5-(5-bromothiophen-2-yl)-4H-1,2,4-triazol-3-one?
2-(3-bromo-5-chloro-2-methoxyphenyl)-5-(5-bromothiophen-2-yl)-4H-1,2,4-triazol-3-one has a molecular weight of 465.55 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-chloro-2-methoxyphenyl)-5-(5-bromothiophen-2-yl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135825052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).