4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]benzoic acid

C10H8N4O2S2 — CID 9295141

IUPAC4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N\n2c(=S)[nH][nH]c2=S)cc1
InChIInChI=1S/C10H8N4O2S2/c15-8(16)7-3-1-6(2-4-7)5-11-14-9(17)12-13-10(14)18/h1-5H,(H,12,17)(H,13,18)(H,15,16)/b11-5-
InChIKeyWFORVZRASABXEJ-WZUFQYTHSA-N
MW280.33 g/mol
LogP2.18
Rot. Bonds3

About 4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]benzoic acid

4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]benzoic acid (PubChem CID 9295141) has the molecular formula C10H8N4O2S2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]benzoic acid
PubChem CID9295141
Molecular FormulaC10H8N4O2S2
Molecular Weight280.33 g/mol
Exact Mass280.01
IUPAC Name4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N\n2c(=S)[nH][nH]c2=S)cc1
InChIInChI=1S/C10H8N4O2S2/c15-8(16)7-3-1-6(2-4-7)5-11-14-9(17)12-13-10(14)18/h1-5H,(H,12,17)(H,13,18)(H,15,16)/b11-5-
InChIKeyWFORVZRASABXEJ-WZUFQYTHSA-N
XLogP2.18
TPSA86.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]benzoic acid?
The IUPAC name of 4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]benzoic acid (CID 9295141) is 4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]benzoic acid is O=C(O)c1ccc(/C=N\n2c(=S)[nH][nH]c2=S)cc1.
What is the InChIKey of 4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]benzoic acid?
The InChIKey is WFORVZRASABXEJ-WZUFQYTHSA-N. The full InChI is InChI=1S/C10H8N4O2S2/c15-8(16)7-3-1-6(2-4-7)5-11-14-9(17)12-13-10(14)18/h1-5H,(H,12,17)(H,13,18)(H,15,16)/b11-5-.
What are the key properties of 4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]benzoic acid?
4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]benzoic acid has a molecular weight of 280.33 g/mol, XLogP of 2.18, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]benzoic acid is sourced from PubChem (CID 9295141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).