3-[3-(4-bromophenyl)triazol-4-yl]-2-methylpropanoic acid

C12H12BrN3O2 — CID 117167426

IUPAC3-[3-(4-bromophenyl)triazol-4-yl]-2-methylpropanoic acid
SMILESCC(Cc1cnnn1-c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H12BrN3O2/c1-8(12(17)18)6-11-7-14-15-16(11)10-4-2-9(13)3-5-10/h2-5,7-8H,6H2,1H3,(H,17,18)
InChIKeyIICUCMYSJOBCBC-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.29
Rot. Bonds4

About 3-[3-(4-bromophenyl)triazol-4-yl]-2-methylpropanoic acid

3-[3-(4-bromophenyl)triazol-4-yl]-2-methylpropanoic acid (PubChem CID 117167426) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 3-[3-(4-bromophenyl)triazol-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(4-bromophenyl)triazol-4-yl]-2-methylpropanoic acid
PubChem CID117167426
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name3-[3-(4-bromophenyl)triazol-4-yl]-2-methylpropanoic acid
SMILESCC(Cc1cnnn1-c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H12BrN3O2/c1-8(12(17)18)6-11-7-14-15-16(11)10-4-2-9(13)3-5-10/h2-5,7-8H,6H2,1H3,(H,17,18)
InChIKeyIICUCMYSJOBCBC-UHFFFAOYSA-N
XLogP2.29
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(4-chlorophenyl)triazol-4-yl]-2-methylpropanoic acid
CID 117167425
2-methyl-3-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
CID 117167421
2-[3-(4-bromophenyl)triazol-4-yl]ethanol
CID 117167313
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
3-(3-benzyltriazol-4-yl)-2-methylpropanoic acid
CID 84705120
ethyl 3-(4-bromophenyl)triazole-4-carboxylate
CID 71266147
N,2-dimethyl-3-(3-phenyltriazol-4-yl)propan-1-amine
CID 114690435
1-(3-phenyltriazol-4-yl)hexan-3-one
CID 114690267
3-(5-bromo-1-methylindol-2-yl)-2-methylpropanoic acid
CID 117121644
2-methyl-3-(3-phenyltriazol-4-yl)-N-propan-2-ylpropan-1-amine
CID 114690443
3-[5-(2-hydroxypropyl)triazol-1-yl]phenol
CID 117167193
5-(3-bromobutyl)-1-phenyltriazole
CID 114690605

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromophenyl)triazol-4-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(4-bromophenyl)triazol-4-yl]-2-methylpropanoic acid (CID 117167426) is 3-[3-(4-bromophenyl)triazol-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(4-bromophenyl)triazol-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(4-bromophenyl)triazol-4-yl]-2-methylpropanoic acid is CC(Cc1cnnn1-c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 3-[3-(4-bromophenyl)triazol-4-yl]-2-methylpropanoic acid?
The InChIKey is IICUCMYSJOBCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-8(12(17)18)6-11-7-14-15-16(11)10-4-2-9(13)3-5-10/h2-5,7-8H,6H2,1H3,(H,17,18).
What are the key properties of 3-[3-(4-bromophenyl)triazol-4-yl]-2-methylpropanoic acid?
3-[3-(4-bromophenyl)triazol-4-yl]-2-methylpropanoic acid has a molecular weight of 310.15 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromophenyl)triazol-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 117167426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).