5-bromo-1-methyl-3-(4-methylphenyl)triazol-1-ium-4-olate

C10H10BrN3O — CID 134989821

IUPAC5-bromo-1-methyl-3-(4-methylphenyl)triazol-1-ium-4-olate
SMILESCc1ccc(-n2n[n+](C)c(Br)c2[O-])cc1
InChIInChI=1S/C10H10BrN3O/c1-7-3-5-8(6-4-7)14-10(15)9(11)13(2)12-14/h3-6H,1-2H3
InChIKeyHVXGFGXUUYQZLU-UHFFFAOYSA-N
MW268.11 g/mol
LogP0.84
Rot. Bonds1

About 5-bromo-1-methyl-3-(4-methylphenyl)triazol-1-ium-4-olate

5-bromo-1-methyl-3-(4-methylphenyl)triazol-1-ium-4-olate (PubChem CID 134989821) has the molecular formula C10H10BrN3O and a molecular weight of 268.11 g/mol. Its IUPAC name is 5-bromo-1-methyl-3-(4-methylphenyl)triazol-1-ium-4-olate.

Molecular Properties

Compound Name5-bromo-1-methyl-3-(4-methylphenyl)triazol-1-ium-4-olate
PubChem CID134989821
Molecular FormulaC10H10BrN3O
Molecular Weight268.11 g/mol
Exact Mass267.00
IUPAC Name5-bromo-1-methyl-3-(4-methylphenyl)triazol-1-ium-4-olate
SMILESCc1ccc(-n2n[n+](C)c(Br)c2[O-])cc1
InChIInChI=1S/C10H10BrN3O/c1-7-3-5-8(6-4-7)14-10(15)9(11)13(2)12-14/h3-6H,1-2H3
InChIKeyHVXGFGXUUYQZLU-UHFFFAOYSA-N
XLogP0.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1,3,5-tris(4-methylphenyl)pyrazole
CID 19586848
5-bromo-1-(4-methylphenyl)triazole
CID 115042438
5-acetyl-1-[2-(4-methylphenyl)-2-oxoethyl]-3-phenyltriazol-1-ium-4-olate
CID 137183917
4-bromo-5-chloro-1-(4-methylphenyl)pyrazole
CID 115050545
5-methyl-1-(4-methylphenyl)pyrazole
CID 53302146
2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile
CID 116818042
1-(4-bromophenyl)-5-[(4-methylphenyl)methylsulfanyl]tetrazole
CID 11291381
5-[(4-bromophenyl)methylsulfanyl]-1-(4-methylphenyl)tetrazole
CID 2615935
1,2,4,5-tetrabromo-3,6-dimethylbenzene;1,4-xylene
CID 159795233
5-methyl-1-(4-methylphenyl)-3-nitropyrazole
CID 46924229
2-[4-bromo-5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-2-methylpropan-1-amine
CID 116818979
3,5-ditert-butyl-1-(4-methylphenyl)pyrazole
CID 23570444

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-3-(4-methylphenyl)triazol-1-ium-4-olate?
The IUPAC name of 5-bromo-1-methyl-3-(4-methylphenyl)triazol-1-ium-4-olate (CID 134989821) is 5-bromo-1-methyl-3-(4-methylphenyl)triazol-1-ium-4-olate.
What is the SMILES notation for 5-bromo-1-methyl-3-(4-methylphenyl)triazol-1-ium-4-olate?
The canonical SMILES for 5-bromo-1-methyl-3-(4-methylphenyl)triazol-1-ium-4-olate is Cc1ccc(-n2n[n+](C)c(Br)c2[O-])cc1.
What is the InChIKey of 5-bromo-1-methyl-3-(4-methylphenyl)triazol-1-ium-4-olate?
The InChIKey is HVXGFGXUUYQZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O/c1-7-3-5-8(6-4-7)14-10(15)9(11)13(2)12-14/h3-6H,1-2H3.
What are the key properties of 5-bromo-1-methyl-3-(4-methylphenyl)triazol-1-ium-4-olate?
5-bromo-1-methyl-3-(4-methylphenyl)triazol-1-ium-4-olate has a molecular weight of 268.11 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-3-(4-methylphenyl)triazol-1-ium-4-olate is sourced from PubChem (CID 134989821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).