1-butyl-2-(4-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione

C14H20ClN3S — CID 134133943

IUPAC1-butyl-2-(4-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione
SMILESCCCCN1N(c2ccc(Cl)cc2)C(=S)NC1(C)C
InChIInChI=1S/C14H20ClN3S/c1-4-5-10-17-14(2,3)16-13(19)18(17)12-8-6-11(15)7-9-12/h6-9H,4-5,10H2,1-3H3,(H,16,19)
InChIKeyZXLFHFFBLCYGDE-UHFFFAOYSA-N
MW297.86 g/mol
LogP3.79
Rot. Bonds4

About 1-butyl-2-(4-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione

1-butyl-2-(4-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione (PubChem CID 134133943) has the molecular formula C14H20ClN3S and a molecular weight of 297.86 g/mol. Its IUPAC name is 1-butyl-2-(4-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name1-butyl-2-(4-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione
PubChem CID134133943
Molecular FormulaC14H20ClN3S
Molecular Weight297.86 g/mol
Exact Mass297.11
IUPAC Name1-butyl-2-(4-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione
SMILESCCCCN1N(c2ccc(Cl)cc2)C(=S)NC1(C)C
InChIInChI=1S/C14H20ClN3S/c1-4-5-10-17-14(2,3)16-13(19)18(17)12-8-6-11(15)7-9-12/h6-9H,4-5,10H2,1-3H3,(H,16,19)
InChIKeyZXLFHFFBLCYGDE-UHFFFAOYSA-N
XLogP3.79
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.86
LogP ≤ 53.79
H-Bond Donors ≤ 51
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 1-butyl-2-(4-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 1-butyl-2-(4-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione (CID 134133943) is 1-butyl-2-(4-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 1-butyl-2-(4-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 1-butyl-2-(4-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione is CCCCN1N(c2ccc(Cl)cc2)C(=S)NC1(C)C.
What is the InChIKey of 1-butyl-2-(4-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione?
The InChIKey is ZXLFHFFBLCYGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3S/c1-4-5-10-17-14(2,3)16-13(19)18(17)12-8-6-11(15)7-9-12/h6-9H,4-5,10H2,1-3H3,(H,16,19).
What are the key properties of 1-butyl-2-(4-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione?
1-butyl-2-(4-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione has a molecular weight of 297.86 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(4-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 134133943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).