2-[1-(4-bromo-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid

C12H12BrN3O2 — CID 43671469

IUPAC2-[1-(4-bromo-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid
SMILESCc1cc(Br)ccc1-n1nnc(CC(=O)O)c1C
InChIInChI=1S/C12H12BrN3O2/c1-7-5-9(13)3-4-11(7)16-8(2)10(14-15-16)6-12(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeySIXVCHBOQJTFGJ-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.27
Rot. Bonds3

About 2-[1-(4-bromo-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid

2-[1-(4-bromo-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid (PubChem CID 43671469) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromo-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid
PubChem CID43671469
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name2-[1-(4-bromo-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid
SMILESCc1cc(Br)ccc1-n1nnc(CC(=O)O)c1C
InChIInChI=1S/C12H12BrN3O2/c1-7-5-9(13)3-4-11(7)16-8(2)10(14-15-16)6-12(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeySIXVCHBOQJTFGJ-UHFFFAOYSA-N
XLogP2.27
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(5-bromo-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 43806751
2-[1-(4-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]acetic acid
CID 43671475
2-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 43671428
2-[1-(4-bromo-2-methylphenyl)-3,5-diethylpyrazol-4-yl]acetic acid
CID 104508500
2-[1-(2-chloro-4-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 112734696
2-[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]acetic acid
CID 43671455
2-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 43671444
2-[1-(3-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 79050329
2-[1-(2,6-dichlorophenyl)-5-methyltriazol-4-yl]acetic acid
CID 65499842
2-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetic acid
CID 82419241
1-(2,5-dibromophenyl)-5-methyltriazole-4-carboxylic acid
CID 54955788
2-[4-(5-bromo-2-methylphenyl)-1,5-dimethylpyrazol-3-yl]acetic acid
CID 84605488

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(4-bromo-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid (CID 43671469) is 2-[1-(4-bromo-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-bromo-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(4-bromo-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid is Cc1cc(Br)ccc1-n1nnc(CC(=O)O)c1C.
What is the InChIKey of 2-[1-(4-bromo-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid?
The InChIKey is SIXVCHBOQJTFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-7-5-9(13)3-4-11(7)16-8(2)10(14-15-16)6-12(17)18/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(4-bromo-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid?
2-[1-(4-bromo-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid has a molecular weight of 310.15 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid is sourced from PubChem (CID 43671469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).