5-butyl-2,5-diphenyl-1,2,4-triazolidine-3-thione

C18H21N3S — CID 2884039

IUPAC5-butyl-2,5-diphenyl-1,2,4-triazolidine-3-thione
SMILESCCCCC1(c2ccccc2)NC(=S)N(c2ccccc2)N1
InChIInChI=1S/C18H21N3S/c1-2-3-14-18(15-10-6-4-7-11-15)19-17(22)21(20-18)16-12-8-5-9-13-16/h4-13,20H,2-3,14H2,1H3,(H,19,22)
InChIKeyCLFIQYANMBHRKN-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.93
Rot. Bonds5

About 5-butyl-2,5-diphenyl-1,2,4-triazolidine-3-thione

5-butyl-2,5-diphenyl-1,2,4-triazolidine-3-thione (PubChem CID 2884039) has the molecular formula C18H21N3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 5-butyl-2,5-diphenyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name5-butyl-2,5-diphenyl-1,2,4-triazolidine-3-thione
PubChem CID2884039
Molecular FormulaC18H21N3S
Molecular Weight311.45 g/mol
Exact Mass311.15
IUPAC Name5-butyl-2,5-diphenyl-1,2,4-triazolidine-3-thione
SMILESCCCCC1(c2ccccc2)NC(=S)N(c2ccccc2)N1
InChIInChI=1S/C18H21N3S/c1-2-3-14-18(15-10-6-4-7-11-15)19-17(22)21(20-18)16-12-8-5-9-13-16/h4-13,20H,2-3,14H2,1H3,(H,19,22)
InChIKeyCLFIQYANMBHRKN-UHFFFAOYSA-N
XLogP3.93
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-butyl-2,5-diphenyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 5-butyl-2,5-diphenyl-1,2,4-triazolidine-3-thione (CID 2884039) is 5-butyl-2,5-diphenyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 5-butyl-2,5-diphenyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 5-butyl-2,5-diphenyl-1,2,4-triazolidine-3-thione is CCCCC1(c2ccccc2)NC(=S)N(c2ccccc2)N1.
What is the InChIKey of 5-butyl-2,5-diphenyl-1,2,4-triazolidine-3-thione?
The InChIKey is CLFIQYANMBHRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S/c1-2-3-14-18(15-10-6-4-7-11-15)19-17(22)21(20-18)16-12-8-5-9-13-16/h4-13,20H,2-3,14H2,1H3,(H,19,22).
What are the key properties of 5-butyl-2,5-diphenyl-1,2,4-triazolidine-3-thione?
5-butyl-2,5-diphenyl-1,2,4-triazolidine-3-thione has a molecular weight of 311.45 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2,5-diphenyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 2884039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).