(5S)-2-(4-bromophenyl)-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione

C17H18BrN3OS — CID 100599146

IUPAC(5S)-2-(4-bromophenyl)-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione
SMILESCCOc1ccc([C@@]2(C)NC(=S)N(c3ccc(Br)cc3)N2)cc1
InChIInChI=1S/C17H18BrN3OS/c1-3-22-15-10-4-12(5-11-15)17(2)19-16(23)21(20-17)14-8-6-13(18)7-9-14/h4-11,20H,3H2,1-2H3,(H,19,23)/t17-/m0/s1
InChIKeyKMODXXYFQUEOCA-KRWDZBQOSA-N
MW392.32 g/mol
LogP3.92
Rot. Bonds4

About (5S)-2-(4-bromophenyl)-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione

(5S)-2-(4-bromophenyl)-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione (PubChem CID 100599146) has the molecular formula C17H18BrN3OS and a molecular weight of 392.32 g/mol. Its IUPAC name is (5S)-2-(4-bromophenyl)-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name(5S)-2-(4-bromophenyl)-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione
PubChem CID100599146
Molecular FormulaC17H18BrN3OS
Molecular Weight392.32 g/mol
Exact Mass391.04
IUPAC Name(5S)-2-(4-bromophenyl)-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione
SMILESCCOc1ccc([C@@]2(C)NC(=S)N(c3ccc(Br)cc3)N2)cc1
InChIInChI=1S/C17H18BrN3OS/c1-3-22-15-10-4-12(5-11-15)17(2)19-16(23)21(20-17)14-8-6-13(18)7-9-14/h4-11,20H,3H2,1-2H3,(H,19,23)/t17-/m0/s1
InChIKeyKMODXXYFQUEOCA-KRWDZBQOSA-N
XLogP3.92
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-bromophenyl)-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione?
The IUPAC name of (5S)-2-(4-bromophenyl)-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione (CID 100599146) is (5S)-2-(4-bromophenyl)-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for (5S)-2-(4-bromophenyl)-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for (5S)-2-(4-bromophenyl)-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione is CCOc1ccc([C@@]2(C)NC(=S)N(c3ccc(Br)cc3)N2)cc1.
What is the InChIKey of (5S)-2-(4-bromophenyl)-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione?
The InChIKey is KMODXXYFQUEOCA-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18BrN3OS/c1-3-22-15-10-4-12(5-11-15)17(2)19-16(23)21(20-17)14-8-6-13(18)7-9-14/h4-11,20H,3H2,1-2H3,(H,19,23)/t17-/m0/s1.
What are the key properties of (5S)-2-(4-bromophenyl)-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione?
(5S)-2-(4-bromophenyl)-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione has a molecular weight of 392.32 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(4-bromophenyl)-5-(4-ethoxyphenyl)-5-methyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 100599146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).