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

C15H14BrN3S — CID 3454188

IUPAC5-(4-bromophenyl)-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
SMILESCC1(c2ccc(Br)cc2)NC(=S)N(c2ccccc2)N1
InChIInChI=1S/C15H14BrN3S/c1-15(11-7-9-12(16)10-8-11)17-14(20)19(18-15)13-5-3-2-4-6-13/h2-10,18H,1H3,(H,17,20)
InChIKeyHGYXKWSJPIWRKP-UHFFFAOYSA-N
MW348.27 g/mol
LogP3.52
Rot. Bonds2

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

5-(4-bromophenyl)-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione (PubChem CID 3454188) has the molecular formula C15H14BrN3S and a molecular weight of 348.27 g/mol. Its IUPAC name is 5-(4-bromophenyl)-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name5-(4-bromophenyl)-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
PubChem CID3454188
Molecular FormulaC15H14BrN3S
Molecular Weight348.27 g/mol
Exact Mass347.01
IUPAC Name5-(4-bromophenyl)-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione
SMILESCC1(c2ccc(Br)cc2)NC(=S)N(c2ccccc2)N1
InChIInChI=1S/C15H14BrN3S/c1-15(11-7-9-12(16)10-8-11)17-14(20)19(18-15)13-5-3-2-4-6-13/h2-10,18H,1H3,(H,17,20)
InChIKeyHGYXKWSJPIWRKP-UHFFFAOYSA-N
XLogP3.52
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 53.52
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-(4-bromophenyl)-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 5-(4-bromophenyl)-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione (CID 3454188) is 5-(4-bromophenyl)-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 5-(4-bromophenyl)-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 5-(4-bromophenyl)-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione is CC1(c2ccc(Br)cc2)NC(=S)N(c2ccccc2)N1.
What is the InChIKey of 5-(4-bromophenyl)-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione?
The InChIKey is HGYXKWSJPIWRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3S/c1-15(11-7-9-12(16)10-8-11)17-14(20)19(18-15)13-5-3-2-4-6-13/h2-10,18H,1H3,(H,17,20).
What are the key properties of 5-(4-bromophenyl)-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione?
5-(4-bromophenyl)-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione has a molecular weight of 348.27 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-5-methyl-2-phenyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 3454188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).