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

C13H15N3O3S — CID 613546

IUPAC3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCOc1ccc(-c2nnc(SCCC(=O)O)n2C)cc1
InChIInChI=1S/C13H15N3O3S/c1-16-12(9-3-5-10(19-2)6-4-9)14-15-13(16)20-8-7-11(17)18/h3-6H,7-8H2,1-2H3,(H,17,18)
InChIKeyHJCBJCBPJZMNPT-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.06
Rot. Bonds6

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

3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 613546) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID613546
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCOc1ccc(-c2nnc(SCCC(=O)O)n2C)cc1
InChIInChI=1S/C13H15N3O3S/c1-16-12(9-3-5-10(19-2)6-4-9)14-15-13(16)20-8-7-11(17)18/h3-6H,7-8H2,1-2H3,(H,17,18)
InChIKeyHJCBJCBPJZMNPT-UHFFFAOYSA-N
XLogP2.06
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,6-bis(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662872
5-(benzylthio)-3-(4-methoxyphenyl)-1-(methylsulfonyl)-1H-1,2,4-triazole
CID 1288384
4-benzyl-3-[(4-methoxybenzyl)thio]-5-phenyl-4H-1,2,4-triazole
CID 1327826
4H-1,2,4-Triazole, 3-(4-methoxyphenyl)-4-methyl-5-(methylthio)-
CID 647629
3-{[5-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}propanoic acid
CID 1299483
3-(4-Methoxyphenyl)-4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 3228108
4-(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-phenol
CID 865786
Methyl 2-[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-YL]phenyl ether
CID 1435196
Ethyl 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 647162
3-(benzylsulfanyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-4-amine
CID 662589
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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 613546) is 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is COc1ccc(-c2nnc(SCCC(=O)O)n2C)cc1.
What is the InChIKey of 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is HJCBJCBPJZMNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-16-12(9-3-5-10(19-2)6-4-9)14-15-13(16)20-8-7-11(17)18/h3-6H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 293.35 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 613546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).