2-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methylsulfanyl]benzoic acid

C14H15N3O4S — CID 155540310

IUPAC2-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methylsulfanyl]benzoic acid
SMILESCCOC(=O)Cn1cc(CSc2ccccc2C(=O)O)nn1
InChIInChI=1S/C14H15N3O4S/c1-2-21-13(18)8-17-7-10(15-16-17)9-22-12-6-4-3-5-11(12)14(19)20/h3-7H,2,8-9H2,1H3,(H,19,20)
InChIKeyCSBHTOOXAPWXPV-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.83
Rot. Bonds7

About 2-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methylsulfanyl]benzoic acid

2-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methylsulfanyl]benzoic acid (PubChem CID 155540310) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methylsulfanyl]benzoic acid
PubChem CID155540310
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name2-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methylsulfanyl]benzoic acid
SMILESCCOC(=O)Cn1cc(CSc2ccccc2C(=O)O)nn1
InChIInChI=1S/C14H15N3O4S/c1-2-21-13(18)8-17-7-10(15-16-17)9-22-12-6-4-3-5-11(12)14(19)20/h3-7H,2,8-9H2,1H3,(H,19,20)
InChIKeyCSBHTOOXAPWXPV-UHFFFAOYSA-N
XLogP1.83
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1-benzyltriazol-4-yl)methylsulfanyl]benzoic acid
CID 155534792
2-[[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]triazol-4-yl]methylsulfanyl]benzoic acid
CID 155566415
ethyl 2-[4-[(2-fluorophenoxy)methyl]triazol-1-yl]acetate
CID 166241840
ethyl 2-(4-octyltriazol-1-yl)acetate
CID 71590881
[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methoxymethyl-trifluoroboranuide
CID 53488016
ethyl 2-[4-[(3-formylindol-1-yl)methyl]triazol-1-yl]acetate
CID 155884554
2-[(3-ethoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid
CID 43244832
2-[(4-methylquinolin-2-yl)methylsulfanyl]benzoic acid
CID 26608952
2-(2-ethoxy-2-oxoethyl)benzoic acid
CID 11367771
ethyl 2-[4-[(3-oxo-1,4-benzothiazin-4-yl)methyl]triazol-1-yl]acetate
CID 139086294
2-[(5-bromo-2-pyridinyl)methylsulfanyl]benzoic acid
CID 104795999
ethyl 2-(3-benzylsulfanylindol-1-yl)acetate
CID 43949304

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methylsulfanyl]benzoic acid?
The IUPAC name of 2-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methylsulfanyl]benzoic acid (CID 155540310) is 2-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methylsulfanyl]benzoic acid is CCOC(=O)Cn1cc(CSc2ccccc2C(=O)O)nn1.
What is the InChIKey of 2-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methylsulfanyl]benzoic acid?
The InChIKey is CSBHTOOXAPWXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-2-21-13(18)8-17-7-10(15-16-17)9-22-12-6-4-3-5-11(12)14(19)20/h3-7H,2,8-9H2,1H3,(H,19,20).
What are the key properties of 2-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methylsulfanyl]benzoic acid?
2-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 321.36 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 155540310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).