2-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-2-phenylacetic acid

C16H14N4O2S2 — CID 20618547

IUPAC2-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-2-phenylacetic acid
SMILESO=C(O)C(Nc1cccc(-n2c(=S)[nH][nH]c2=S)c1)c1ccccc1
InChIInChI=1S/C16H14N4O2S2/c21-14(22)13(10-5-2-1-3-6-10)17-11-7-4-8-12(9-11)20-15(23)18-19-16(20)24/h1-9,13,17H,(H,18,23)(H,19,24)(H,21,22)
InChIKeyGHDCTNCPBOOLMM-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.83
Rot. Bonds5

About 2-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-2-phenylacetic acid

2-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-2-phenylacetic acid (PubChem CID 20618547) has the molecular formula C16H14N4O2S2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 2-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-2-phenylacetic acid
PubChem CID20618547
Molecular FormulaC16H14N4O2S2
Molecular Weight358.45 g/mol
Exact Mass358.06
IUPAC Name2-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-2-phenylacetic acid
SMILESO=C(O)C(Nc1cccc(-n2c(=S)[nH][nH]c2=S)c1)c1ccccc1
InChIInChI=1S/C16H14N4O2S2/c21-14(22)13(10-5-2-1-3-6-10)17-11-7-4-8-12(9-11)20-15(23)18-19-16(20)24/h1-9,13,17H,(H,18,23)(H,19,24)(H,21,22)
InChIKeyGHDCTNCPBOOLMM-UHFFFAOYSA-N
XLogP3.83
TPSA85.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-2-phenylacetic acid?
The IUPAC name of 2-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-2-phenylacetic acid (CID 20618547) is 2-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-2-phenylacetic acid.
What is the SMILES notation for 2-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-2-phenylacetic acid?
The canonical SMILES for 2-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-2-phenylacetic acid is O=C(O)C(Nc1cccc(-n2c(=S)[nH][nH]c2=S)c1)c1ccccc1.
What is the InChIKey of 2-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-2-phenylacetic acid?
The InChIKey is GHDCTNCPBOOLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S2/c21-14(22)13(10-5-2-1-3-6-10)17-11-7-4-8-12(9-11)20-15(23)18-19-16(20)24/h1-9,13,17H,(H,18,23)(H,19,24)(H,21,22).
What are the key properties of 2-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-2-phenylacetic acid?
2-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-2-phenylacetic acid has a molecular weight of 358.45 g/mol, XLogP of 3.83, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]-2-phenylacetic acid is sourced from PubChem (CID 20618547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).