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

C17H15N3O3S — CID 854612

IUPAC2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc(-c2nnc(SCC(=O)O)n2-c2ccccc2)cc1
InChIInChI=1S/C17H15N3O3S/c1-23-14-9-7-12(8-10-14)16-18-19-17(24-11-15(21)22)20(16)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,21,22)
InChIKeyJEERZZPCEQJFBR-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.12
Rot. Bonds6

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

2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 854612) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID854612
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc(-c2nnc(SCC(=O)O)n2-c2ccccc2)cc1
InChIInChI=1S/C17H15N3O3S/c1-23-14-9-7-12(8-10-14)16-18-19-17(24-11-15(21)22)20(16)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,21,22)
InChIKeyJEERZZPCEQJFBR-UHFFFAOYSA-N
XLogP3.12
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 854612) is 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1ccc(-c2nnc(SCC(=O)O)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is JEERZZPCEQJFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-23-14-9-7-12(8-10-14)16-18-19-17(24-11-15(21)22)20(16)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,21,22).
What are the key properties of 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 341.39 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 854612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).