2-(N-(5-benzylsulfanyl-1,2,4-triazol-1-yl)anilino)acetic acid

C17H16N4O2S — CID 173219176

IUPAC2-(N-(5-benzylsulfanyl-1,2,4-triazol-1-yl)anilino)acetic acid
SMILESO=C(O)CN(c1ccccc1)n1ncnc1SCc1ccccc1
InChIInChI=1S/C17H16N4O2S/c22-16(23)11-20(15-9-5-2-6-10-15)21-17(18-13-19-21)24-12-14-7-3-1-4-8-14/h1-10,13H,11-12H2,(H,22,23)
InChIKeyDBCBTUCFDSXWFO-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.92
Rot. Bonds7

About 2-(N-(5-benzylsulfanyl-1,2,4-triazol-1-yl)anilino)acetic acid

2-(N-(5-benzylsulfanyl-1,2,4-triazol-1-yl)anilino)acetic acid (PubChem CID 173219176) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 2-(N-(5-benzylsulfanyl-1,2,4-triazol-1-yl)anilino)acetic acid.

Molecular Properties

Compound Name2-(N-(5-benzylsulfanyl-1,2,4-triazol-1-yl)anilino)acetic acid
PubChem CID173219176
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name2-(N-(5-benzylsulfanyl-1,2,4-triazol-1-yl)anilino)acetic acid
SMILESO=C(O)CN(c1ccccc1)n1ncnc1SCc1ccccc1
InChIInChI=1S/C17H16N4O2S/c22-16(23)11-20(15-9-5-2-6-10-15)21-17(18-13-19-21)24-12-14-7-3-1-4-8-14/h1-10,13H,11-12H2,(H,22,23)
InChIKeyDBCBTUCFDSXWFO-UHFFFAOYSA-N
XLogP2.92
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(N-(5-benzylsulfanyl-1,2,4-triazol-1-yl)anilino)acetic acid?
The IUPAC name of 2-(N-(5-benzylsulfanyl-1,2,4-triazol-1-yl)anilino)acetic acid (CID 173219176) is 2-(N-(5-benzylsulfanyl-1,2,4-triazol-1-yl)anilino)acetic acid.
What is the SMILES notation for 2-(N-(5-benzylsulfanyl-1,2,4-triazol-1-yl)anilino)acetic acid?
The canonical SMILES for 2-(N-(5-benzylsulfanyl-1,2,4-triazol-1-yl)anilino)acetic acid is O=C(O)CN(c1ccccc1)n1ncnc1SCc1ccccc1.
What is the InChIKey of 2-(N-(5-benzylsulfanyl-1,2,4-triazol-1-yl)anilino)acetic acid?
The InChIKey is DBCBTUCFDSXWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c22-16(23)11-20(15-9-5-2-6-10-15)21-17(18-13-19-21)24-12-14-7-3-1-4-8-14/h1-10,13H,11-12H2,(H,22,23).
What are the key properties of 2-(N-(5-benzylsulfanyl-1,2,4-triazol-1-yl)anilino)acetic acid?
2-(N-(5-benzylsulfanyl-1,2,4-triazol-1-yl)anilino)acetic acid has a molecular weight of 340.41 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(5-benzylsulfanyl-1,2,4-triazol-1-yl)anilino)acetic acid is sourced from PubChem (CID 173219176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).