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

C16H21N3O3S — CID 23010084

IUPAC3-[2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
SMILESCCCCc1nnc(SCCOc2cccc(C(=O)O)c2)n1C
InChIInChI=1S/C16H21N3O3S/c1-3-4-8-14-17-18-16(19(14)2)23-10-9-22-13-7-5-6-12(11-13)15(20)21/h5-7,11H,3-4,8-10H2,1-2H3,(H,20,21)
InChIKeyQCTMWQRKZKTKSJ-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.03
Rot. Bonds9

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

3-[2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid (PubChem CID 23010084) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 3-[2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
PubChem CID23010084
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name3-[2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
SMILESCCCCc1nnc(SCCOc2cccc(C(=O)O)c2)n1C
InChIInChI=1S/C16H21N3O3S/c1-3-4-8-14-17-18-16(19(14)2)23-10-9-22-13-7-5-6-12(11-13)15(20)21/h5-7,11H,3-4,8-10H2,1-2H3,(H,20,21)
InChIKeyQCTMWQRKZKTKSJ-UHFFFAOYSA-N
XLogP3.03
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.03
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

3-[2-[(5-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
CID 23009996
3-[3-(1-methyltetrazol-5-yl)sulfanylpropoxy]benzoic acid
CID 63099785
3-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzohydrazide
CID 63590298
3-[2-(3-ethoxyphenyl)sulfanylethoxy]benzoic acid
CID 20994278
[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313641
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 43532423
3-[4-(butylamino)butoxy]benzoic acid
CID 71156686
2-[[5-[3-(4-ethylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263357
3-(2-acetylsulfanylethoxy)benzoic acid
CID 86044923
4-[2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
CID 23010091

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid (CID 23010084) is 3-[2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid is CCCCc1nnc(SCCOc2cccc(C(=O)O)c2)n1C.
What is the InChIKey of 3-[2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid?
The InChIKey is QCTMWQRKZKTKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-3-4-8-14-17-18-16(19(14)2)23-10-9-22-13-7-5-6-12(11-13)15(20)21/h5-7,11H,3-4,8-10H2,1-2H3,(H,20,21).
What are the key properties of 3-[2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid?
3-[2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid has a molecular weight of 335.43 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid is sourced from PubChem (CID 23010084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).