4-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-phenylpyrrolidine-2-carboxylic acid

C19H18N4O2S2 — CID 20618842

IUPAC4-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-phenylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(c2ccc(-n3c(=S)[nH][nH]c3=S)cc2)CN1c1ccccc1
InChIInChI=1S/C19H18N4O2S2/c24-17(25)16-10-13(11-22(16)14-4-2-1-3-5-14)12-6-8-15(9-7-12)23-18(26)20-21-19(23)27/h1-9,13,16H,10-11H2,(H,20,26)(H,21,27)(H,24,25)
InChIKeyZVORWIHYNXHKFM-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.04
Rot. Bonds4

About 4-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-phenylpyrrolidine-2-carboxylic acid

4-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-phenylpyrrolidine-2-carboxylic acid (PubChem CID 20618842) has the molecular formula C19H18N4O2S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-phenylpyrrolidine-2-carboxylic acid
PubChem CID20618842
Molecular FormulaC19H18N4O2S2
Molecular Weight398.51 g/mol
Exact Mass398.09
IUPAC Name4-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-phenylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(c2ccc(-n3c(=S)[nH][nH]c3=S)cc2)CN1c1ccccc1
InChIInChI=1S/C19H18N4O2S2/c24-17(25)16-10-13(11-22(16)14-4-2-1-3-5-14)12-6-8-15(9-7-12)23-18(26)20-21-19(23)27/h1-9,13,16H,10-11H2,(H,20,26)(H,21,27)(H,24,25)
InChIKeyZVORWIHYNXHKFM-UHFFFAOYSA-N
XLogP4.04
TPSA77.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.04
H-Bond Donors ≤ 53
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 4-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of 4-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-phenylpyrrolidine-2-carboxylic acid (CID 20618842) is 4-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-phenylpyrrolidine-2-carboxylic acid is O=C(O)C1CC(c2ccc(-n3c(=S)[nH][nH]c3=S)cc2)CN1c1ccccc1.
What is the InChIKey of 4-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is ZVORWIHYNXHKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S2/c24-17(25)16-10-13(11-22(16)14-4-2-1-3-5-14)12-6-8-15(9-7-12)23-18(26)20-21-19(23)27/h1-9,13,16H,10-11H2,(H,20,26)(H,21,27)(H,24,25).
What are the key properties of 4-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-phenylpyrrolidine-2-carboxylic acid?
4-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 398.51 g/mol, XLogP of 4.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-1-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 20618842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).