4-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-one

C9H8BrN3O — CID 107410568

IUPAC4-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(Br)cc1-n1cn[nH]c1=O
InChIInChI=1S/C9H8BrN3O/c1-6-2-3-7(10)4-8(6)13-5-11-12-9(13)14/h2-5H,1H3,(H,12,14)
InChIKeyUKLSTLZCZNVNDT-UHFFFAOYSA-N
MW254.09 g/mol
LogP1.63
Rot. Bonds1

About 4-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-one

4-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 107410568) has the molecular formula C9H8BrN3O and a molecular weight of 254.09 g/mol. Its IUPAC name is 4-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID107410568
Molecular FormulaC9H8BrN3O
Molecular Weight254.09 g/mol
Exact Mass252.99
IUPAC Name4-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(Br)cc1-n1cn[nH]c1=O
InChIInChI=1S/C9H8BrN3O/c1-6-2-3-7(10)4-8(6)13-5-11-12-9(13)14/h2-5H,1H3,(H,12,14)
InChIKeyUKLSTLZCZNVNDT-UHFFFAOYSA-N
XLogP1.63
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.09
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(6-bromo-4-methyl-3-pyridinyl)-1H-1,2,4-triazol-5-one
CID 139510868
5-bromo-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid
CID 107410293
4-(5-bromo-4-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-one
CID 107410591
3-(5-bromo-2-methylphenyl)-4-methyl-1H-imidazol-2-one
CID 165460470
1-(5-bromo-2-methylphenyl)-3,5-dimethylpyrazole
CID 130121149
(1S)-1-[3-(5-bromo-2-methylphenyl)imidazol-4-yl]ethanamine
CID 104942294
2-[[4-(5-bromo-2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62898801
1-(5-bromo-2-methylphenyl)piperidine-2,6-dione
CID 43806726
4-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-1H-1,2,4-triazol-5-one
CID 107410670
1-(5-bromo-2-methylphenyl)-1,3-diazinane-2,4-dione
CID 79777830
1-(5-bromo-2-methylphenyl)benzimidazole-5-carboxylic acid
CID 43806541
4-(4-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one
CID 67800712

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-one (CID 107410568) is 4-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-one is Cc1ccc(Br)cc1-n1cn[nH]c1=O.
What is the InChIKey of 4-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is UKLSTLZCZNVNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O/c1-6-2-3-7(10)4-8(6)13-5-11-12-9(13)14/h2-5H,1H3,(H,12,14).
What are the key properties of 4-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-one?
4-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 254.09 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).