2-(4-chlorophenyl)-5-octyl-5-propyl-1,2,4-triazolidine-3-thione

C19H30ClN3S — CID 3818872

IUPAC2-(4-chlorophenyl)-5-octyl-5-propyl-1,2,4-triazolidine-3-thione
SMILESCCCCCCCCC1(CCC)NC(=S)N(c2ccc(Cl)cc2)N1
InChIInChI=1S/C19H30ClN3S/c1-3-5-6-7-8-9-15-19(14-4-2)21-18(24)23(22-19)17-12-10-16(20)11-13-17/h10-13,22H,3-9,14-15H2,1-2H3,(H,21,24)
InChIKeyYJCMVERGLHUEOU-UHFFFAOYSA-N
MW367.99 g/mol
LogP5.79
Rot. Bonds10

About 2-(4-chlorophenyl)-5-octyl-5-propyl-1,2,4-triazolidine-3-thione

2-(4-chlorophenyl)-5-octyl-5-propyl-1,2,4-triazolidine-3-thione (PubChem CID 3818872) has the molecular formula C19H30ClN3S and a molecular weight of 367.99 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-octyl-5-propyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-octyl-5-propyl-1,2,4-triazolidine-3-thione
PubChem CID3818872
Molecular FormulaC19H30ClN3S
Molecular Weight367.99 g/mol
Exact Mass367.18
IUPAC Name2-(4-chlorophenyl)-5-octyl-5-propyl-1,2,4-triazolidine-3-thione
SMILESCCCCCCCCC1(CCC)NC(=S)N(c2ccc(Cl)cc2)N1
InChIInChI=1S/C19H30ClN3S/c1-3-5-6-7-8-9-15-19(14-4-2)21-18(24)23(22-19)17-12-10-16(20)11-13-17/h10-13,22H,3-9,14-15H2,1-2H3,(H,21,24)
InChIKeyYJCMVERGLHUEOU-UHFFFAOYSA-N
XLogP5.79
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.99
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-octyl-5-propyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 2-(4-chlorophenyl)-5-octyl-5-propyl-1,2,4-triazolidine-3-thione (CID 3818872) is 2-(4-chlorophenyl)-5-octyl-5-propyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 2-(4-chlorophenyl)-5-octyl-5-propyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 2-(4-chlorophenyl)-5-octyl-5-propyl-1,2,4-triazolidine-3-thione is CCCCCCCCC1(CCC)NC(=S)N(c2ccc(Cl)cc2)N1.
What is the InChIKey of 2-(4-chlorophenyl)-5-octyl-5-propyl-1,2,4-triazolidine-3-thione?
The InChIKey is YJCMVERGLHUEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN3S/c1-3-5-6-7-8-9-15-19(14-4-2)21-18(24)23(22-19)17-12-10-16(20)11-13-17/h10-13,22H,3-9,14-15H2,1-2H3,(H,21,24).
What are the key properties of 2-(4-chlorophenyl)-5-octyl-5-propyl-1,2,4-triazolidine-3-thione?
2-(4-chlorophenyl)-5-octyl-5-propyl-1,2,4-triazolidine-3-thione has a molecular weight of 367.99 g/mol, XLogP of 5.79, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-octyl-5-propyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 3818872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).