4-[2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid

C16H21N3O3S — CID 23010091

IUPAC4-[2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
SMILESCn1c(SCCOc2ccc(C(=O)O)cc2)nnc1C(C)(C)C
InChIInChI=1S/C16H21N3O3S/c1-16(2,3)14-17-18-15(19(14)4)23-10-9-22-12-7-5-11(6-8-12)13(20)21/h5-8H,9-10H2,1-4H3,(H,20,21)
InChIKeyWPVRDIJTHAHWOM-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.98
Rot. Bonds6

About 4-[2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid

4-[2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid (PubChem CID 23010091) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 4-[2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
PubChem CID23010091
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name4-[2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
SMILESCn1c(SCCOc2ccc(C(=O)O)cc2)nnc1C(C)(C)C
InChIInChI=1S/C16H21N3O3S/c1-16(2,3)14-17-18-15(19(14)4)23-10-9-22-12-7-5-11(6-8-12)13(20)21/h5-8H,9-10H2,1-4H3,(H,20,21)
InChIKeyWPVRDIJTHAHWOM-UHFFFAOYSA-N
XLogP2.98
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
CID 113431641
4-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid
CID 28916365
4-fluoro-N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 45184325
4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethoxy]benzoic acid
CID 43532421
4-[2-(2H-tetrazol-5-ylsulfanyl)ethoxy]benzoic acid
CID 28916149
4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethoxy]benzoic acid
CID 62304780
4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-amine
CID 60733066
3-[2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
CID 23010084
4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid
CID 23009893
N-[(1S)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-phenylbenzamide
CID 42482783
4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid
CID 20992125
4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 78762575

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid (CID 23010091) is 4-[2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid is Cn1c(SCCOc2ccc(C(=O)O)cc2)nnc1C(C)(C)C.
What is the InChIKey of 4-[2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid?
The InChIKey is WPVRDIJTHAHWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-16(2,3)14-17-18-15(19(14)4)23-10-9-22-12-7-5-11(6-8-12)13(20)21/h5-8H,9-10H2,1-4H3,(H,20,21).
What are the key properties of 4-[2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid?
4-[2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid has a molecular weight of 335.43 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid is sourced from PubChem (CID 23010091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).