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

C11H11N3O3S — CID 976866

IUPAC2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccccc1-c1nc(SCC(=O)O)n[nH]1
InChIInChI=1S/C11H11N3O3S/c1-17-8-5-3-2-4-7(8)10-12-11(14-13-10)18-6-9(15)16/h2-5H,6H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyRLNFPEOJAMKEBH-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.66
Rot. Bonds5

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

2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 976866) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID976866
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC Name2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccccc1-c1nc(SCC(=O)O)n[nH]1
InChIInChI=1S/C11H11N3O3S/c1-17-8-5-3-2-4-7(8)10-12-11(14-13-10)18-6-9(15)16/h2-5H,6H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyRLNFPEOJAMKEBH-UHFFFAOYSA-N
XLogP1.66
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 605283
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2087587
2-{[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethanone
CID 4826240
6-tert-butyl-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662422
3-(2-methoxyphenyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 663262
Methyl 2-[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-YL]phenyl ether
CID 1435196
Methylethyl 2-[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-ylthio]acetate
CID 663508
2-((5-(4-methoxyphenyl)-4-(2-methylallyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid
CID 726825
3-(4-Methoxy-phenyl)-5-(2-methyl-allylsulfanyl)-[1,2,4]triazol-4-ylamine
CID 936197
3-(allylthio)-5-(4-butoxyphenyl)-4H-1,2,4-triazole
CID 2215072
3-{[5-(2-propoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}propanoic acid
CID 2958771
5-(2-methoxyphenyl)-3-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]disulfanyl]-1H-1,2,4-triazole
CID 164625175

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 976866) is 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1ccccc1-c1nc(SCC(=O)O)n[nH]1.
What is the InChIKey of 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is RLNFPEOJAMKEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S/c1-17-8-5-3-2-4-7(8)10-12-11(14-13-10)18-6-9(15)16/h2-5H,6H2,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 265.29 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 976866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).