1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]piperidine-2,6-dicarboxylic acid

C15H16N4O4S2 — CID 20618451

IUPAC1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]piperidine-2,6-dicarboxylic acid
SMILESO=C(O)C1CCCC(C(=O)O)N1c1ccc(-n2c(=S)[nH][nH]c2=S)cc1
InChIInChI=1S/C15H16N4O4S2/c20-12(21)10-2-1-3-11(13(22)23)18(10)8-4-6-9(7-5-8)19-14(24)16-17-15(19)25/h4-7,10-11H,1-3H2,(H,16,24)(H,17,25)(H,20,21)(H,22,23)
InChIKeyYTGRSAOJTLLJPS-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.49
Rot. Bonds4

About 1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]piperidine-2,6-dicarboxylic acid

1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]piperidine-2,6-dicarboxylic acid (PubChem CID 20618451) has the molecular formula C15H16N4O4S2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]piperidine-2,6-dicarboxylic acid.

Molecular Properties

Compound Name1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]piperidine-2,6-dicarboxylic acid
PubChem CID20618451
Molecular FormulaC15H16N4O4S2
Molecular Weight380.45 g/mol
Exact Mass380.06
IUPAC Name1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]piperidine-2,6-dicarboxylic acid
SMILESO=C(O)C1CCCC(C(=O)O)N1c1ccc(-n2c(=S)[nH][nH]c2=S)cc1
InChIInChI=1S/C15H16N4O4S2/c20-12(21)10-2-1-3-11(13(22)23)18(10)8-4-6-9(7-5-8)19-14(24)16-17-15(19)25/h4-7,10-11H,1-3H2,(H,16,24)(H,17,25)(H,20,21)(H,22,23)
InChIKeyYTGRSAOJTLLJPS-UHFFFAOYSA-N
XLogP2.49
TPSA114.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]piperidine-2,6-dicarboxylic acid?
The IUPAC name of 1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]piperidine-2,6-dicarboxylic acid (CID 20618451) is 1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]piperidine-2,6-dicarboxylic acid.
What is the SMILES notation for 1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]piperidine-2,6-dicarboxylic acid?
The canonical SMILES for 1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]piperidine-2,6-dicarboxylic acid is O=C(O)C1CCCC(C(=O)O)N1c1ccc(-n2c(=S)[nH][nH]c2=S)cc1.
What is the InChIKey of 1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]piperidine-2,6-dicarboxylic acid?
The InChIKey is YTGRSAOJTLLJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S2/c20-12(21)10-2-1-3-11(13(22)23)18(10)8-4-6-9(7-5-8)19-14(24)16-17-15(19)25/h4-7,10-11H,1-3H2,(H,16,24)(H,17,25)(H,20,21)(H,22,23).
What are the key properties of 1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]piperidine-2,6-dicarboxylic acid?
1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]piperidine-2,6-dicarboxylic acid has a molecular weight of 380.45 g/mol, XLogP of 2.49, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]piperidine-2,6-dicarboxylic acid is sourced from PubChem (CID 20618451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).