2-methoxy-5-(3-methylsulfanyl-1,2,4-triazol-4-yl)benzoic acid

C11H11N3O3S — CID 18464702

IUPAC2-methoxy-5-(3-methylsulfanyl-1,2,4-triazol-4-yl)benzoic acid
SMILESCOc1ccc(-n2cnnc2SC)cc1C(=O)O
InChIInChI=1S/C11H11N3O3S/c1-17-9-4-3-7(5-8(9)10(15)16)14-6-12-13-11(14)18-2/h3-6H,1-2H3,(H,15,16)
InChIKeyUNFPDMGRQCJZSE-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.70
Rot. Bonds4

About 2-methoxy-5-(3-methylsulfanyl-1,2,4-triazol-4-yl)benzoic acid

2-methoxy-5-(3-methylsulfanyl-1,2,4-triazol-4-yl)benzoic acid (PubChem CID 18464702) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is 2-methoxy-5-(3-methylsulfanyl-1,2,4-triazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-(3-methylsulfanyl-1,2,4-triazol-4-yl)benzoic acid
PubChem CID18464702
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC Name2-methoxy-5-(3-methylsulfanyl-1,2,4-triazol-4-yl)benzoic acid
SMILESCOc1ccc(-n2cnnc2SC)cc1C(=O)O
InChIInChI=1S/C11H11N3O3S/c1-17-9-4-3-7(5-8(9)10(15)16)14-6-12-13-11(14)18-2/h3-6H,1-2H3,(H,15,16)
InChIKeyUNFPDMGRQCJZSE-UHFFFAOYSA-N
XLogP1.70
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(3-methylsulfanyl-1,2,4-triazol-4-yl)benzoic acid?
The IUPAC name of 2-methoxy-5-(3-methylsulfanyl-1,2,4-triazol-4-yl)benzoic acid (CID 18464702) is 2-methoxy-5-(3-methylsulfanyl-1,2,4-triazol-4-yl)benzoic acid.
What is the SMILES notation for 2-methoxy-5-(3-methylsulfanyl-1,2,4-triazol-4-yl)benzoic acid?
The canonical SMILES for 2-methoxy-5-(3-methylsulfanyl-1,2,4-triazol-4-yl)benzoic acid is COc1ccc(-n2cnnc2SC)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-(3-methylsulfanyl-1,2,4-triazol-4-yl)benzoic acid?
The InChIKey is UNFPDMGRQCJZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S/c1-17-9-4-3-7(5-8(9)10(15)16)14-6-12-13-11(14)18-2/h3-6H,1-2H3,(H,15,16).
What are the key properties of 2-methoxy-5-(3-methylsulfanyl-1,2,4-triazol-4-yl)benzoic acid?
2-methoxy-5-(3-methylsulfanyl-1,2,4-triazol-4-yl)benzoic acid has a molecular weight of 265.29 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(3-methylsulfanyl-1,2,4-triazol-4-yl)benzoic acid is sourced from PubChem (CID 18464702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).