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

C13H9Br2N3O2S — CID 135825037

IUPAC2-(5-bromo-2-methoxyphenyl)-5-(5-bromothiophen-2-yl)-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(Br)cc1-n1nc(-c2ccc(Br)s2)[nH]c1=O
InChIInChI=1S/C13H9Br2N3O2S/c1-20-9-3-2-7(14)6-8(9)18-13(19)16-12(17-18)10-4-5-11(15)21-10/h2-6H,1H3,(H,16,17,19)
InChIKeyQBNPRWXOSPFGJD-UHFFFAOYSA-N
MW431.11 g/mol
LogP3.82
Rot. Bonds3

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

2-(5-bromo-2-methoxyphenyl)-5-(5-bromothiophen-2-yl)-4H-1,2,4-triazol-3-one (PubChem CID 135825037) has the molecular formula C13H9Br2N3O2S and a molecular weight of 431.11 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyphenyl)-5-(5-bromothiophen-2-yl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyphenyl)-5-(5-bromothiophen-2-yl)-4H-1,2,4-triazol-3-one
PubChem CID135825037
Molecular FormulaC13H9Br2N3O2S
Molecular Weight431.11 g/mol
Exact Mass428.88
IUPAC Name2-(5-bromo-2-methoxyphenyl)-5-(5-bromothiophen-2-yl)-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(Br)cc1-n1nc(-c2ccc(Br)s2)[nH]c1=O
InChIInChI=1S/C13H9Br2N3O2S/c1-20-9-3-2-7(14)6-8(9)18-13(19)16-12(17-18)10-4-5-11(15)21-10/h2-6H,1H3,(H,16,17,19)
InChIKeyQBNPRWXOSPFGJD-UHFFFAOYSA-N
XLogP3.82
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.11
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(5-bromothiophen-2-yl)-2-(5-fluoro-2-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 135825043
2-(3-bromo-5-chloro-2-methoxyphenyl)-5-(5-bromothiophen-2-yl)-4H-1,2,4-triazol-3-one
CID 135825052
2-(5-bromo-2-hydroxyphenyl)-5-(5-chlorothiophen-2-yl)-4H-1,2,4-triazol-3-one
CID 135443315
2-(4-bromophenyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 136642757
1-(5-bromo-2-methoxyphenyl)imidazolidine-2,4,5-trione
CID 54967851
2-(5-bromo-2-pyridinyl)-5-(4-fluoro-3-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 136642761
1-(5-bromo-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 79874877
1-(5-bromo-2-methoxyphenyl)piperidine-2,6-dione
CID 54967272
1-(5-bromo-2-methoxyphenyl)piperazine-2,5-dione
CID 64955055
5-bromo-N-[(5-bromothiophen-2-yl)methyl]-2-methoxyaniline
CID 61060847
3-(5-bromothiophen-2-yl)-1-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3694070
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(5-bromothiophen-2-yl)methanamine
CID 60743719

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxyphenyl)-5-(5-bromothiophen-2-yl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(5-bromo-2-methoxyphenyl)-5-(5-bromothiophen-2-yl)-4H-1,2,4-triazol-3-one (CID 135825037) is 2-(5-bromo-2-methoxyphenyl)-5-(5-bromothiophen-2-yl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(5-bromo-2-methoxyphenyl)-5-(5-bromothiophen-2-yl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(5-bromo-2-methoxyphenyl)-5-(5-bromothiophen-2-yl)-4H-1,2,4-triazol-3-one is COc1ccc(Br)cc1-n1nc(-c2ccc(Br)s2)[nH]c1=O.
What is the InChIKey of 2-(5-bromo-2-methoxyphenyl)-5-(5-bromothiophen-2-yl)-4H-1,2,4-triazol-3-one?
The InChIKey is QBNPRWXOSPFGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2N3O2S/c1-20-9-3-2-7(14)6-8(9)18-13(19)16-12(17-18)10-4-5-11(15)21-10/h2-6H,1H3,(H,16,17,19).
What are the key properties of 2-(5-bromo-2-methoxyphenyl)-5-(5-bromothiophen-2-yl)-4H-1,2,4-triazol-3-one?
2-(5-bromo-2-methoxyphenyl)-5-(5-bromothiophen-2-yl)-4H-1,2,4-triazol-3-one has a molecular weight of 431.11 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxyphenyl)-5-(5-bromothiophen-2-yl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135825037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).