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

C15H18N4O2S2 — CID 20615874

IUPAC5-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-butyl-2,3-dihydroindole-2-carboxylic acid
SMILESCCCCN1c2ccc(-n3c(=S)[nH][nH]c3=S)cc2CC1C(=O)O
InChIInChI=1S/C15H18N4O2S2/c1-2-3-6-18-11-5-4-10(19-14(22)16-17-15(19)23)7-9(11)8-12(18)13(20)21/h4-5,7,12H,2-3,6,8H2,1H3,(H,16,22)(H,17,23)(H,20,21)
InChIKeyFYGHRLUVZYHWLM-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.21
Rot. Bonds5

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

5-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-butyl-2,3-dihydroindole-2-carboxylic acid (PubChem CID 20615874) has the molecular formula C15H18N4O2S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 5-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-butyl-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-butyl-2,3-dihydroindole-2-carboxylic acid
PubChem CID20615874
Molecular FormulaC15H18N4O2S2
Molecular Weight350.47 g/mol
Exact Mass350.09
IUPAC Name5-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-butyl-2,3-dihydroindole-2-carboxylic acid
SMILESCCCCN1c2ccc(-n3c(=S)[nH][nH]c3=S)cc2CC1C(=O)O
InChIInChI=1S/C15H18N4O2S2/c1-2-3-6-18-11-5-4-10(19-14(22)16-17-15(19)23)7-9(11)8-12(18)13(20)21/h4-5,7,12H,2-3,6,8H2,1H3,(H,16,22)(H,17,23)(H,20,21)
InChIKeyFYGHRLUVZYHWLM-UHFFFAOYSA-N
XLogP3.21
TPSA77.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.21
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-butyl-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 5-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-butyl-2,3-dihydroindole-2-carboxylic acid (CID 20615874) is 5-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-butyl-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 5-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-butyl-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 5-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-butyl-2,3-dihydroindole-2-carboxylic acid is CCCCN1c2ccc(-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-butyl-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is FYGHRLUVZYHWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S2/c1-2-3-6-18-11-5-4-10(19-14(22)16-17-15(19)23)7-9(11)8-12(18)13(20)21/h4-5,7,12H,2-3,6,8H2,1H3,(H,16,22)(H,17,23)(H,20,21).
What are the key properties of 5-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-butyl-2,3-dihydroindole-2-carboxylic acid?
5-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-1-butyl-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 350.47 g/mol, XLogP of 3.21, 5 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-butyl-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 20615874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).