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

C13H15N3O5S — CID 3060187

IUPAC2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cc(-c2nc(SCC(=O)O)n[nH]2)cc(OC)c1OC
InChIInChI=1S/C13H15N3O5S/c1-19-8-4-7(5-9(20-2)11(8)21-3)12-14-13(16-15-12)22-6-10(17)18/h4-5H,6H2,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyIJKVCIZBPFDIKY-UHFFFAOYSA-N
MW325.35 g/mol
LogP1.67
Rot. Bonds7

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

2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 3060187) has the molecular formula C13H15N3O5S and a molecular weight of 325.35 g/mol. Its IUPAC name is 2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID3060187
Molecular FormulaC13H15N3O5S
Molecular Weight325.35 g/mol
Exact Mass325.07
IUPAC Name2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cc(-c2nc(SCC(=O)O)n[nH]2)cc(OC)c1OC
InChIInChI=1S/C13H15N3O5S/c1-19-8-4-7(5-9(20-2)11(8)21-3)12-14-13(16-15-12)22-6-10(17)18/h4-5H,6H2,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyIJKVCIZBPFDIKY-UHFFFAOYSA-N
XLogP1.67
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-phenyl-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662336
5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 2873615
6-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3752163
3-(Cinnamylthio)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-4-amine
CID 5919647
5-(3,4,5-Trimethoxyphenyl)-1H-1,2,4-triazole-3-ethanamine hydrochloride (1:1)
CID 66486746
2-((5-(3,4-Dimethoxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetic acid
CID 977441
2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]phenol
CID 46949022
3-[(2-methylprop-2-en-1-yl)sulfanyl]-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-4-amine
CID 662608
5-(3,4-Dimethoxyphenyl)-3-(2-methylprop-2-enylthio)-1,2,4-triazole-4-ylamine
CID 662712
3-{[5-(3,4-dimethoxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid
CID 1257445
2-[(5-Phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]-N-[(3,4,5-triethoxyphenyl)methyl]acetamide
CID 16030157
6-(3-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 56736634

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 3060187) is 2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1cc(-c2nc(SCC(=O)O)n[nH]2)cc(OC)c1OC.
What is the InChIKey of 2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is IJKVCIZBPFDIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5S/c1-19-8-4-7(5-9(20-2)11(8)21-3)12-14-13(16-15-12)22-6-10(17)18/h4-5H,6H2,1-3H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 325.35 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 3060187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).