2-(5-bromo-3-methyltriazol-4-yl)-4-fluorobenzoic acid

C10H7BrFN3O2 — CID 106463168

IUPAC2-(5-bromo-3-methyltriazol-4-yl)-4-fluorobenzoic acid
SMILESCn1nnc(Br)c1-c1cc(F)ccc1C(=O)O
InChIInChI=1S/C10H7BrFN3O2/c1-15-8(9(11)13-14-15)7-4-5(12)2-3-6(7)10(16)17/h2-4H,1H3,(H,16,17)
InChIKeyFSUDAXCROXBWEQ-UHFFFAOYSA-N
MW300.09 g/mol
LogP2.08
Rot. Bonds2

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

2-(5-bromo-3-methyltriazol-4-yl)-4-fluorobenzoic acid (PubChem CID 106463168) has the molecular formula C10H7BrFN3O2 and a molecular weight of 300.09 g/mol. Its IUPAC name is 2-(5-bromo-3-methyltriazol-4-yl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-(5-bromo-3-methyltriazol-4-yl)-4-fluorobenzoic acid
PubChem CID106463168
Molecular FormulaC10H7BrFN3O2
Molecular Weight300.09 g/mol
Exact Mass298.97
IUPAC Name2-(5-bromo-3-methyltriazol-4-yl)-4-fluorobenzoic acid
SMILESCn1nnc(Br)c1-c1cc(F)ccc1C(=O)O
InChIInChI=1S/C10H7BrFN3O2/c1-15-8(9(11)13-14-15)7-4-5(12)2-3-6(7)10(16)17/h2-4H,1H3,(H,16,17)
InChIKeyFSUDAXCROXBWEQ-UHFFFAOYSA-N
XLogP2.08
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.09
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(5-bromo-3-methyltriazol-4-yl)-2,4-dimethylbenzoic acid
CID 107515762
2-(5-bromo-3-methyltriazol-4-yl)-4-fluoroaniline
CID 106463176
2-(5-bromo-3-methyltriazol-4-yl)-5-fluoroaniline
CID 107626998
4-fluoro-2-(2-fluorophenyl)benzoic acid
CID 46312310
(5-bromo-3-methyltriazol-4-yl)-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 106464325
4-bromo-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]benzoic acid
CID 106465739
4-fluoro-2-(5-methyl-3-pyridinyl)benzoic acid
CID 115374988
4-amino-2-(2,5-difluorophenyl)benzoic acid
CID 176681877
4-fluoro-2-(5-fluoro-3-pyridinyl)benzoic acid
CID 54965819
2-(2-bromo-5-fluorophenyl)-4-methylpyrimidine-5-carboxylic acid
CID 107923912
4-fluoro-2-propan-2-ylbenzoic acid
CID 22101476
2-(2-carboxy-5-fluorophenyl)-4-(trifluoromethyl)benzoic acid
CID 173322333

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-methyltriazol-4-yl)-4-fluorobenzoic acid?
The IUPAC name of 2-(5-bromo-3-methyltriazol-4-yl)-4-fluorobenzoic acid (CID 106463168) is 2-(5-bromo-3-methyltriazol-4-yl)-4-fluorobenzoic acid.
What is the SMILES notation for 2-(5-bromo-3-methyltriazol-4-yl)-4-fluorobenzoic acid?
The canonical SMILES for 2-(5-bromo-3-methyltriazol-4-yl)-4-fluorobenzoic acid is Cn1nnc(Br)c1-c1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-(5-bromo-3-methyltriazol-4-yl)-4-fluorobenzoic acid?
The InChIKey is FSUDAXCROXBWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFN3O2/c1-15-8(9(11)13-14-15)7-4-5(12)2-3-6(7)10(16)17/h2-4H,1H3,(H,16,17).
What are the key properties of 2-(5-bromo-3-methyltriazol-4-yl)-4-fluorobenzoic acid?
2-(5-bromo-3-methyltriazol-4-yl)-4-fluorobenzoic acid has a molecular weight of 300.09 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-methyltriazol-4-yl)-4-fluorobenzoic acid is sourced from PubChem (CID 106463168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).