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

C16H14N4O2S — CID 746318

IUPAC2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(Nc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C16H14N4O2S/c21-14(22)11-23-16-19-18-15(17-12-7-3-1-4-8-12)20(16)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,18)(H,21,22)
InChIKeyXCJSJYYPXUCHEM-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.19
Rot. Bonds6

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

2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 746318) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID746318
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(Nc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C16H14N4O2S/c21-14(22)11-23-16-19-18-15(17-12-7-3-1-4-8-12)20(16)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,18)(H,21,22)
InChIKeyXCJSJYYPXUCHEM-UHFFFAOYSA-N
XLogP3.19
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 746318) is 2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is O=C(O)CSc1nnc(Nc2ccccc2)n1-c1ccccc1.
What is the InChIKey of 2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is XCJSJYYPXUCHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c21-14(22)11-23-16-19-18-15(17-12-7-3-1-4-8-12)20(16)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,18)(H,21,22).
What are the key properties of 2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 326.38 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 746318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).