3-[[2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

C19H18N4O4S — CID 54575922

IUPAC3-[[2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCCOc1ccc(-c2nc(SCC(=O)Nc3cccc(C(=O)O)c3)n[nH]2)cc1
InChIInChI=1S/C19H18N4O4S/c1-2-27-15-8-6-12(7-9-15)17-21-19(23-22-17)28-11-16(24)20-14-5-3-4-13(10-14)18(25)26/h3-10H,2,11H2,1H3,(H,20,24)(H,25,26)(H,21,22,23)
InChIKeyVYHQMIJSZBUKRQ-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.30
Rot. Bonds8

About 3-[[2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

3-[[2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 54575922) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 3-[[2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
PubChem CID54575922
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name3-[[2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCCOc1ccc(-c2nc(SCC(=O)Nc3cccc(C(=O)O)c3)n[nH]2)cc1
InChIInChI=1S/C19H18N4O4S/c1-2-27-15-8-6-12(7-9-15)17-21-19(23-22-17)28-11-16(24)20-14-5-3-4-13(10-14)18(25)26/h3-10H,2,11H2,1H3,(H,20,24)(H,25,26)(H,21,22,23)
InChIKeyVYHQMIJSZBUKRQ-UHFFFAOYSA-N
XLogP3.30
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

propyl 3-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 5180408
3-[[2-[[5-[(4-ethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 21378964
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxyphenyl)acetamide
CID 55320403
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2213863
2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluoro-3-methylphenyl)acetamide
CID 54575923
N-(3-ethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7557618
methyl 3-[[2-[[5-(2-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1259320
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pentoxyphenyl)acetamide
CID 4223817
N-[2-(4-ethoxyphenoxy)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8848725
methyl 3-[[2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 92644572
4-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 7901440
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1251080

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (CID 54575922) is 3-[[2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is CCOc1ccc(-c2nc(SCC(=O)Nc3cccc(C(=O)O)c3)n[nH]2)cc1.
What is the InChIKey of 3-[[2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is VYHQMIJSZBUKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-2-27-15-8-6-12(7-9-15)17-21-19(23-22-17)28-11-16(24)20-14-5-3-4-13(10-14)18(25)26/h3-10H,2,11H2,1H3,(H,20,24)(H,25,26)(H,21,22,23).
What are the key properties of 3-[[2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
3-[[2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 398.44 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 54575922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).