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

C13H14N4O2S2 — CID 71046683

IUPAC5-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-ethyl-2,3-dihydroindole-2-carboxylic acid
SMILESCCN1c2ccc(-n3c(=S)[nH][nH]c3=S)cc2CC1C(=O)O
InChIInChI=1S/C13H14N4O2S2/c1-2-16-9-4-3-8(17-12(20)14-15-13(17)21)5-7(9)6-10(16)11(18)19/h3-5,10H,2,6H2,1H3,(H,14,20)(H,15,21)(H,18,19)
InChIKeyUYMSSHZFISPYHY-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.43
Rot. Bonds3

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

5-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-ethyl-2,3-dihydroindole-2-carboxylic acid (PubChem CID 71046683) has the molecular formula C13H14N4O2S2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 5-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-ethyl-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-ethyl-2,3-dihydroindole-2-carboxylic acid
PubChem CID71046683
Molecular FormulaC13H14N4O2S2
Molecular Weight322.42 g/mol
Exact Mass322.06
IUPAC Name5-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-ethyl-2,3-dihydroindole-2-carboxylic acid
SMILESCCN1c2ccc(-n3c(=S)[nH][nH]c3=S)cc2CC1C(=O)O
InChIInChI=1S/C13H14N4O2S2/c1-2-16-9-4-3-8(17-12(20)14-15-13(17)21)5-7(9)6-10(16)11(18)19/h3-5,10H,2,6H2,1H3,(H,14,20)(H,15,21)(H,18,19)
InChIKeyUYMSSHZFISPYHY-UHFFFAOYSA-N
XLogP2.43
TPSA77.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.43
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 5-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-ethyl-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 5-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-ethyl-2,3-dihydroindole-2-carboxylic acid (CID 71046683) is 5-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-ethyl-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 5-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-ethyl-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 5-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-ethyl-2,3-dihydroindole-2-carboxylic acid is CCN1c2ccc(-n3c(=S)[nH][nH]c3=S)cc2CC1C(=O)O.
What is the InChIKey of 5-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-ethyl-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is UYMSSHZFISPYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S2/c1-2-16-9-4-3-8(17-12(20)14-15-13(17)21)5-7(9)6-10(16)11(18)19/h3-5,10H,2,6H2,1H3,(H,14,20)(H,15,21)(H,18,19).
What are the key properties of 5-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-ethyl-2,3-dihydroindole-2-carboxylic acid?
5-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-ethyl-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 322.42 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-ethyl-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 71046683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).