2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]benzoic acid

C11H11N3O3S — CID 43532405

IUPAC2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCSc1ncn[nH]1
InChIInChI=1S/C11H11N3O3S/c15-10(16)8-3-1-2-4-9(8)17-5-6-18-11-12-7-13-14-11/h1-4,7H,5-6H2,(H,15,16)(H,12,13,14)
InChIKeyGEXCTMIGRWDRAG-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.67
Rot. Bonds6

About 2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]benzoic acid

2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]benzoic acid (PubChem CID 43532405) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is 2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]benzoic acid
PubChem CID43532405
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC Name2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCSc1ncn[nH]1
InChIInChI=1S/C11H11N3O3S/c15-10(16)8-3-1-2-4-9(8)17-5-6-18-11-12-7-13-14-11/h1-4,7H,5-6H2,(H,15,16)(H,12,13,14)
InChIKeyGEXCTMIGRWDRAG-UHFFFAOYSA-N
XLogP1.67
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]phenyl]acetic acid
CID 63099264
2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
CID 23010008
2-[2-(1-methylpyrazol-4-yl)sulfanylethoxy]benzoic acid
CID 61384856
2-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]benzoic acid
CID 43532400
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
5-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1H-1,2,4-triazole
CID 7784934
2-(16-hydroxyhexadecoxy)benzoic acid
CID 139706131
2-[2-(3-aminopropylsulfanyl)ethoxy]benzoic acid
CID 66217274
2-[2-[(4-cyano-2-pyridinyl)sulfanyl]ethoxy]benzoic acid
CID 107778880
2-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
CID 23010096
2-[2-(2-amino-2-methylpropyl)sulfanylethoxy]benzoic acid
CID 66229208
2-(3-carboxypropoxy)benzoic acid
CID 14661645

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]benzoic acid?
The IUPAC name of 2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]benzoic acid (CID 43532405) is 2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]benzoic acid?
The canonical SMILES for 2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]benzoic acid is O=C(O)c1ccccc1OCCSc1ncn[nH]1.
What is the InChIKey of 2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]benzoic acid?
The InChIKey is GEXCTMIGRWDRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S/c15-10(16)8-3-1-2-4-9(8)17-5-6-18-11-12-7-13-14-11/h1-4,7H,5-6H2,(H,15,16)(H,12,13,14).
What are the key properties of 2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]benzoic acid?
2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]benzoic acid has a molecular weight of 265.29 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]benzoic acid is sourced from PubChem (CID 43532405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).