2-[[4-benzyl-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C19H19N3O3S — CID 2219933

IUPAC2-[[4-benzyl-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCOc1ccc(-c2nnc(SCC(=O)O)n2Cc2ccccc2)cc1
InChIInChI=1S/C19H19N3O3S/c1-2-25-16-10-8-15(9-11-16)18-20-21-19(26-13-17(23)24)22(18)12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,23,24)
InChIKeySVBMIQUURTUWKT-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.57
Rot. Bonds8

About 2-[[4-benzyl-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-benzyl-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 2219933) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-benzyl-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID2219933
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name2-[[4-benzyl-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCOc1ccc(-c2nnc(SCC(=O)O)n2Cc2ccccc2)cc1
InChIInChI=1S/C19H19N3O3S/c1-2-25-16-10-8-15(9-11-16)18-20-21-19(26-13-17(23)24)22(18)12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,23,24)
InChIKeySVBMIQUURTUWKT-UHFFFAOYSA-N
XLogP3.57
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,6-bis(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662872
3-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662996
6-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662468
5-(benzylthio)-3-(4-methoxyphenyl)-1-(methylsulfonyl)-1H-1,2,4-triazole
CID 1288384
4-benzyl-3-[(4-methoxybenzyl)thio]-5-phenyl-4H-1,2,4-triazole
CID 1327826
4H-1,2,4-Triazole, 3-(4-methoxyphenyl)-4-methyl-5-(methylthio)-
CID 647629
3-{[5-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}propanoic acid
CID 1299483
3-(4-Methoxyphenyl)-4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 3228108
ethyl (2E)-{[5-(4-methoxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}(2-phenylhydrazinylidene)ethanoate
CID 5521242
methyl (2E)-{[5-(4-methoxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}(2-phenylhydrazinylidene)ethanoate
CID 6375084
4-(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-phenol
CID 865786
2-((5-((4-ethylphenoxy)methyl)-4-(1-phenylethyl)-4H-1,2,4-triazol-3-yl)sulfanyl)cyclopentan-1-one
CID 24242759

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-benzyl-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 2219933) is 2-[[4-benzyl-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-benzyl-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-benzyl-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCOc1ccc(-c2nnc(SCC(=O)O)n2Cc2ccccc2)cc1.
What is the InChIKey of 2-[[4-benzyl-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is SVBMIQUURTUWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-2-25-16-10-8-15(9-11-16)18-20-21-19(26-13-17(23)24)22(18)12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,23,24).
What are the key properties of 2-[[4-benzyl-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-benzyl-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 369.45 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 2219933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).