2-[3-(2-bromo-5-methylphenyl)triazol-4-yl]acetic acid

C11H10BrN3O2 — CID 82767265

IUPAC2-[3-(2-bromo-5-methylphenyl)triazol-4-yl]acetic acid
SMILESCc1ccc(Br)c(-n2nncc2CC(=O)O)c1
InChIInChI=1S/C11H10BrN3O2/c1-7-2-3-9(12)10(4-7)15-8(5-11(16)17)6-13-14-15/h2-4,6H,5H2,1H3,(H,16,17)
InChIKeyMNXHSMALQUWFTC-UHFFFAOYSA-N
MW296.12 g/mol
LogP1.97
Rot. Bonds3

About 2-[3-(2-bromo-5-methylphenyl)triazol-4-yl]acetic acid

2-[3-(2-bromo-5-methylphenyl)triazol-4-yl]acetic acid (PubChem CID 82767265) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is 2-[3-(2-bromo-5-methylphenyl)triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-bromo-5-methylphenyl)triazol-4-yl]acetic acid
PubChem CID82767265
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Name2-[3-(2-bromo-5-methylphenyl)triazol-4-yl]acetic acid
SMILESCc1ccc(Br)c(-n2nncc2CC(=O)O)c1
InChIInChI=1S/C11H10BrN3O2/c1-7-2-3-9(12)10(4-7)15-8(5-11(16)17)6-13-14-15/h2-4,6H,5H2,1H3,(H,16,17)
InChIKeyMNXHSMALQUWFTC-UHFFFAOYSA-N
XLogP1.97
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2-methylphenyl)triazol-4-yl]acetic acid
CID 43671526
2-[3-(3-ethyl-4-methylphenyl)triazol-4-yl]acetic acid
CID 114250492
2-[3-[2-(methoxymethyl)phenyl]triazol-4-yl]acetic acid
CID 54965389
2-[3-[2-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid
CID 43671539
1-(2-bromo-5-methylphenyl)-5-propyltriazole-4-carboxylic acid
CID 82757686
1-(2-bromo-5-methylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 82766112
2-[3-(5,6,7,8-tetrahydronaphthalen-1-yl)triazol-4-yl]acetic acid
CID 43671486
2-(3-quinolin-5-yltriazol-4-yl)acetic acid
CID 43671489
5-amino-1-(2-bromo-5-methylphenyl)pyrazole-4-carboxamide
CID 58110915
2-[3-(1,3-benzothiazol-6-yl)triazol-4-yl]acetic acid
CID 114003301
2-[3-(3-cyanophenyl)triazol-4-yl]acetic acid
CID 43671541
N-[[3-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107628574

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromo-5-methylphenyl)triazol-4-yl]acetic acid?
The IUPAC name of 2-[3-(2-bromo-5-methylphenyl)triazol-4-yl]acetic acid (CID 82767265) is 2-[3-(2-bromo-5-methylphenyl)triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-bromo-5-methylphenyl)triazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-(2-bromo-5-methylphenyl)triazol-4-yl]acetic acid is Cc1ccc(Br)c(-n2nncc2CC(=O)O)c1.
What is the InChIKey of 2-[3-(2-bromo-5-methylphenyl)triazol-4-yl]acetic acid?
The InChIKey is MNXHSMALQUWFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c1-7-2-3-9(12)10(4-7)15-8(5-11(16)17)6-13-14-15/h2-4,6H,5H2,1H3,(H,16,17).
What are the key properties of 2-[3-(2-bromo-5-methylphenyl)triazol-4-yl]acetic acid?
2-[3-(2-bromo-5-methylphenyl)triazol-4-yl]acetic acid has a molecular weight of 296.12 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromo-5-methylphenyl)triazol-4-yl]acetic acid is sourced from PubChem (CID 82767265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).