2-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid

C11H9BrFN3O2S — CID 107540865

IUPAC2-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid
SMILESCc1nnc(Sc2ccc(C(=O)O)c(Br)c2F)n1C
InChIInChI=1S/C11H9BrFN3O2S/c1-5-14-15-11(16(5)2)19-7-4-3-6(10(17)18)8(12)9(7)13/h3-4H,1-2H3,(H,17,18)
InChIKeyKTQOMCZHLCCMBA-UHFFFAOYSA-N
MW346.18 g/mol
LogP2.87
Rot. Bonds3

About 2-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid

2-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid (PubChem CID 107540865) has the molecular formula C11H9BrFN3O2S and a molecular weight of 346.18 g/mol. Its IUPAC name is 2-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid
PubChem CID107540865
Molecular FormulaC11H9BrFN3O2S
Molecular Weight346.18 g/mol
Exact Mass344.96
IUPAC Name2-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid
SMILESCc1nnc(Sc2ccc(C(=O)O)c(Br)c2F)n1C
InChIInChI=1S/C11H9BrFN3O2S/c1-5-14-15-11(16(5)2)19-7-4-3-6(10(17)18)8(12)9(7)13/h3-4H,1-2H3,(H,17,18)
InChIKeyKTQOMCZHLCCMBA-UHFFFAOYSA-N
XLogP2.87
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid (CID 107540865) is 2-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid is Cc1nnc(Sc2ccc(C(=O)O)c(Br)c2F)n1C.
What is the InChIKey of 2-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid?
The InChIKey is KTQOMCZHLCCMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN3O2S/c1-5-14-15-11(16(5)2)19-7-4-3-6(10(17)18)8(12)9(7)13/h3-4H,1-2H3,(H,17,18).
What are the key properties of 2-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid?
2-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid has a molecular weight of 346.18 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzoic acid is sourced from PubChem (CID 107540865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).