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

C13H15N3O4S — CID 977441

IUPAC2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc(-c2nnc(SCC(=O)O)n2C)cc1OC
InChIInChI=1S/C13H15N3O4S/c1-16-12(14-15-13(16)21-7-11(17)18)8-4-5-9(19-2)10(6-8)20-3/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyFPRZBJNVEINXAM-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.68
Rot. Bonds6

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

2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 977441) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID977441
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc(-c2nnc(SCC(=O)O)n2C)cc1OC
InChIInChI=1S/C13H15N3O4S/c1-16-12(14-15-13(16)21-7-11(17)18)8-4-5-9(19-2)10(6-8)20-3/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyFPRZBJNVEINXAM-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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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 977441) is 2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1ccc(-c2nnc(SCC(=O)O)n2C)cc1OC.
What is the InChIKey of 2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is FPRZBJNVEINXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-16-12(14-15-13(16)21-7-11(17)18)8-4-5-9(19-2)10(6-8)20-3/h4-6H,7H2,1-3H3,(H,17,18).
What are the key properties of 2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(3,4-dimethoxyphenyl)-4-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-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 977441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).