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

C11H10FN3O2S — CID 55232893

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzoic acid
SMILESCc1nnc(Sc2ccc(F)cc2C(=O)O)n1C
InChIInChI=1S/C11H10FN3O2S/c1-6-13-14-11(15(6)2)18-9-4-3-7(12)5-8(9)10(16)17/h3-5H,1-2H3,(H,16,17)
InChIKeyOCDMRMLSTZDCKU-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.11
Rot. Bonds3

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzoic acid (PubChem CID 55232893) has the molecular formula C11H10FN3O2S and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzoic acid
PubChem CID55232893
Molecular FormulaC11H10FN3O2S
Molecular Weight267.29 g/mol
Exact Mass267.05
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzoic acid
SMILESCc1nnc(Sc2ccc(F)cc2C(=O)O)n1C
InChIInChI=1S/C11H10FN3O2S/c1-6-13-14-11(15(6)2)18-9-4-3-7(12)5-8(9)10(16)17/h3-5H,1-2H3,(H,16,17)
InChIKeyOCDMRMLSTZDCKU-UHFFFAOYSA-N
XLogP2.11
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzoic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzoic acid (CID 55232893) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzoic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzoic acid is Cc1nnc(Sc2ccc(F)cc2C(=O)O)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzoic acid?
The InChIKey is OCDMRMLSTZDCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2S/c1-6-13-14-11(15(6)2)18-9-4-3-7(12)5-8(9)10(16)17/h3-5H,1-2H3,(H,16,17).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzoic acid?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzoic acid has a molecular weight of 267.29 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorobenzoic acid is sourced from PubChem (CID 55232893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).