5-(5-bromo-3-methyltriazol-4-yl)-2,4-dimethylbenzoic acid

C12H12BrN3O2 — CID 107515762

IUPAC5-(5-bromo-3-methyltriazol-4-yl)-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(-c2c(Br)nnn2C)cc1C(=O)O
InChIInChI=1S/C12H12BrN3O2/c1-6-4-7(2)9(12(17)18)5-8(6)10-11(13)14-15-16(10)3/h4-5H,1-3H3,(H,17,18)
InChIKeyNXYRNPDUGWIODZ-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.56
Rot. Bonds2

About 5-(5-bromo-3-methyltriazol-4-yl)-2,4-dimethylbenzoic acid

5-(5-bromo-3-methyltriazol-4-yl)-2,4-dimethylbenzoic acid (PubChem CID 107515762) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 5-(5-bromo-3-methyltriazol-4-yl)-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-(5-bromo-3-methyltriazol-4-yl)-2,4-dimethylbenzoic acid
PubChem CID107515762
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name5-(5-bromo-3-methyltriazol-4-yl)-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(-c2c(Br)nnn2C)cc1C(=O)O
InChIInChI=1S/C12H12BrN3O2/c1-6-4-7(2)9(12(17)18)5-8(6)10-11(13)14-15-16(10)3/h4-5H,1-3H3,(H,17,18)
InChIKeyNXYRNPDUGWIODZ-UHFFFAOYSA-N
XLogP2.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-3-methyltriazol-4-yl)-2,4-dimethylbenzoic acid?
The IUPAC name of 5-(5-bromo-3-methyltriazol-4-yl)-2,4-dimethylbenzoic acid (CID 107515762) is 5-(5-bromo-3-methyltriazol-4-yl)-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-(5-bromo-3-methyltriazol-4-yl)-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-(5-bromo-3-methyltriazol-4-yl)-2,4-dimethylbenzoic acid is Cc1cc(C)c(-c2c(Br)nnn2C)cc1C(=O)O.
What is the InChIKey of 5-(5-bromo-3-methyltriazol-4-yl)-2,4-dimethylbenzoic acid?
The InChIKey is NXYRNPDUGWIODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-6-4-7(2)9(12(17)18)5-8(6)10-11(13)14-15-16(10)3/h4-5H,1-3H3,(H,17,18).
What are the key properties of 5-(5-bromo-3-methyltriazol-4-yl)-2,4-dimethylbenzoic acid?
5-(5-bromo-3-methyltriazol-4-yl)-2,4-dimethylbenzoic acid has a molecular weight of 310.15 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-3-methyltriazol-4-yl)-2,4-dimethylbenzoic acid is sourced from PubChem (CID 107515762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).