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

C13H15N3O4S — CID 104602319

IUPAC2-[[5-(2,5-dimethoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc(OC)c(-c2nc(SCC(=O)O)n(C)n2)c1
InChIInChI=1S/C13H15N3O4S/c1-16-13(21-7-11(17)18)14-12(15-16)9-6-8(19-2)4-5-10(9)20-3/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyBAAJGQRWPDZJRN-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.68
Rot. Bonds6

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

2-[[5-(2,5-dimethoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 104602319) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-[[5-(2,5-dimethoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2,5-dimethoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID104602319
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name2-[[5-(2,5-dimethoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc(OC)c(-c2nc(SCC(=O)O)n(C)n2)c1
InChIInChI=1S/C13H15N3O4S/c1-16-13(21-7-11(17)18)14-12(15-16)9-6-8(19-2)4-5-10(9)20-3/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyBAAJGQRWPDZJRN-UHFFFAOYSA-N
XLogP1.68
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(2-hydroxy-5-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136674887
2-[[5-(3-methoxythiophen-2-yl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113431581
2-[[5-(2-iodophenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602528
2-[(2-methyl-5-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 104602479
2-[[5-(4-bromo-2-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602543
2-[3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 28806166
2-[[5-(4-chloro-2-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113431633
2-[[5-(2-bromofuran-3-yl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106854915
2-[4-(2,5-dimethoxyphenyl)imidazol-1-yl]acetic acid
CID 82302594
3-[3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 17376509
2-[[2-methyl-5-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602424
2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79021174

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,5-dimethoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2,5-dimethoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 104602319) is 2-[[5-(2,5-dimethoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2,5-dimethoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2,5-dimethoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1ccc(OC)c(-c2nc(SCC(=O)O)n(C)n2)c1.
What is the InChIKey of 2-[[5-(2,5-dimethoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is BAAJGQRWPDZJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-16-13(21-7-11(17)18)14-12(15-16)9-6-8(19-2)4-5-10(9)20-3/h4-6H,7H2,1-3H3,(H,17,18).
What are the key properties of 2-[[5-(2,5-dimethoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2,5-dimethoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 309.35 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,5-dimethoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 104602319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).