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

C13H18ClN3S — CID 100598504

IUPAC(5S)-2-butyl-5-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione
SMILESCCCCN1N[C@@](C)(c2ccc(Cl)cc2)NC1=S
InChIInChI=1S/C13H18ClN3S/c1-3-4-9-17-12(18)15-13(2,16-17)10-5-7-11(14)8-6-10/h5-8,16H,3-4,9H2,1-2H3,(H,15,18)/t13-/m0/s1
InChIKeyWYDQQJRXLULXDQ-ZDUSSCGKSA-N
MW283.83 g/mol
LogP3.01
Rot. Bonds4

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

(5S)-2-butyl-5-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione (PubChem CID 100598504) has the molecular formula C13H18ClN3S and a molecular weight of 283.83 g/mol. Its IUPAC name is (5S)-2-butyl-5-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name(5S)-2-butyl-5-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione
PubChem CID100598504
Molecular FormulaC13H18ClN3S
Molecular Weight283.83 g/mol
Exact Mass283.09
IUPAC Name(5S)-2-butyl-5-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione
SMILESCCCCN1N[C@@](C)(c2ccc(Cl)cc2)NC1=S
InChIInChI=1S/C13H18ClN3S/c1-3-4-9-17-12(18)15-13(2,16-17)10-5-7-11(14)8-6-10/h5-8,16H,3-4,9H2,1-2H3,(H,15,18)/t13-/m0/s1
InChIKeyWYDQQJRXLULXDQ-ZDUSSCGKSA-N
XLogP3.01
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.83
LogP ≤ 53.01
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 (5S)-2-butyl-5-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione?
The IUPAC name of (5S)-2-butyl-5-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione (CID 100598504) is (5S)-2-butyl-5-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for (5S)-2-butyl-5-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for (5S)-2-butyl-5-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione is CCCCN1N[C@@](C)(c2ccc(Cl)cc2)NC1=S.
What is the InChIKey of (5S)-2-butyl-5-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione?
The InChIKey is WYDQQJRXLULXDQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18ClN3S/c1-3-4-9-17-12(18)15-13(2,16-17)10-5-7-11(14)8-6-10/h5-8,16H,3-4,9H2,1-2H3,(H,15,18)/t13-/m0/s1.
What are the key properties of (5S)-2-butyl-5-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione?
(5S)-2-butyl-5-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione has a molecular weight of 283.83 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-butyl-5-(4-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 100598504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).