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

C14H17N3O4S — CID 1257445

IUPAC3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCOc1ccc(-c2nnc(SCCC(=O)O)n2C)cc1OC
InChIInChI=1S/C14H17N3O4S/c1-17-13(15-16-14(17)22-7-6-12(18)19)9-4-5-10(20-2)11(8-9)21-3/h4-5,8H,6-7H2,1-3H3,(H,18,19)
InChIKeyOQSFXWHBRQEOFN-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.07
Rot. Bonds7

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

3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 1257445) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is 3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID1257445
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCOc1ccc(-c2nnc(SCCC(=O)O)n2C)cc1OC
InChIInChI=1S/C14H17N3O4S/c1-17-13(15-16-14(17)22-7-6-12(18)19)9-4-5-10(20-2)11(8-9)21-3/h4-5,8H,6-7H2,1-3H3,(H,18,19)
InChIKeyOQSFXWHBRQEOFN-UHFFFAOYSA-N
XLogP2.07
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3,4-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1104186
1-(3,4-dimethoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2623192
3-(3,4-dimethoxyphenyl)-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17301777
2-[[5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79021174
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazole
CID 19730885
N-(3-chlorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1163956
2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 3181060
3-(3-chloropropylsulfanyl)-5-(3-fluoro-4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 91757406
2-[3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione
CID 2984470
3-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 9484451
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 864882
N-(3-cyanothiophen-2-yl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730951

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 1257445) is 3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is COc1ccc(-c2nnc(SCCC(=O)O)n2C)cc1OC.
What is the InChIKey of 3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is OQSFXWHBRQEOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-17-13(15-16-14(17)22-7-6-12(18)19)9-4-5-10(20-2)11(8-9)21-3/h4-5,8H,6-7H2,1-3H3,(H,18,19).
What are the key properties of 3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 323.37 g/mol, XLogP of 2.07, 7 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-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 1257445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).