3-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

C19H19N3O4S — CID 2147825

IUPAC3-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCOc1ccc(-c2nnc(SCCC(=O)O)n2-c2ccccc2)cc1OC
InChIInChI=1S/C19H19N3O4S/c1-25-15-9-8-13(12-16(15)26-2)18-20-21-19(27-11-10-17(23)24)22(18)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,23,24)
InChIKeyNEUGQUWUYLGGPP-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.52
Rot. Bonds8

About 3-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

3-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 2147825) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 3-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID2147825
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name3-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCOc1ccc(-c2nnc(SCCC(=O)O)n2-c2ccccc2)cc1OC
InChIInChI=1S/C19H19N3O4S/c1-25-15-9-8-13(12-16(15)26-2)18-20-21-19(27-11-10-17(23)24)22(18)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,23,24)
InChIKeyNEUGQUWUYLGGPP-UHFFFAOYSA-N
XLogP3.52
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-{[5-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}propanoic acid
CID 1299483
3-(4-Phenyl-5-m-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-propionic acid
CID 1163879
3-(2,6-difluorobenzylthio)-5-(3,4-dimethoxybenzyl)-4-(4-fluorophenyl)-4H-1,2,4-triazole
CID 66740913
2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 127040633
2-{[4-amino-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxy-5-methylphenyl)acetamide
CID 663055
[4-Phenyl-5-(3,4,5-trimethoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 984203
[4-(4-Methoxy-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 1071749
3-(3,4-dimethoxyphenyl)-5-({[4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-1,2,4-oxadiazole
CID 1250940
5-({[5-benzyl-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 1252572
2-{[5-(1,3-benzodioxol-5-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 1367532
({5-[2-(4-isopropoxyphenyl)ethyl]-4-phenyl-4H-1,2,4-triazol-3-yl}thio)acetic acid
CID 2219931
3-(3,4-dimethoxyphenyl)-5-{[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-oxadiazole
CID 2976605

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 2147825) is 3-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is COc1ccc(-c2nnc(SCCC(=O)O)n2-c2ccccc2)cc1OC.
What is the InChIKey of 3-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is NEUGQUWUYLGGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-25-15-9-8-13(12-16(15)26-2)18-20-21-19(27-11-10-17(23)24)22(18)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,23,24).
What are the key properties of 3-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
3-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 385.45 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 2147825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).