2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetic acid

C10H9N3O2S — CID 3755903

IUPAC2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetic acid
SMILESO=C(O)C(Sc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C10H9N3O2S/c14-9(15)8(7-4-2-1-3-5-7)16-10-11-6-12-13-10/h1-6,8H,(H,14,15)(H,11,12,13)
InChIKeyQZYOJXIOCFFONL-UHFFFAOYSA-N
MW235.27 g/mol
LogP1.72
Rot. Bonds4

About 2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetic acid

2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetic acid (PubChem CID 3755903) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is 2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetic acid
PubChem CID3755903
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC Name2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetic acid
SMILESO=C(O)C(Sc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C10H9N3O2S/c14-9(15)8(7-4-2-1-3-5-7)16-10-11-6-12-13-10/h1-6,8H,(H,14,15)(H,11,12,13)
InChIKeyQZYOJXIOCFFONL-UHFFFAOYSA-N
XLogP1.72
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetic acid?
The IUPAC name of 2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetic acid (CID 3755903) is 2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetic acid.
What is the SMILES notation for 2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetic acid?
The canonical SMILES for 2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetic acid is O=C(O)C(Sc1ncn[nH]1)c1ccccc1.
What is the InChIKey of 2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetic acid?
The InChIKey is QZYOJXIOCFFONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S/c14-9(15)8(7-4-2-1-3-5-7)16-10-11-6-12-13-10/h1-6,8H,(H,14,15)(H,11,12,13).
What are the key properties of 2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetic acid?
2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetic acid has a molecular weight of 235.27 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetic acid is sourced from PubChem (CID 3755903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).