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

C16H16BrN3S — CID 4289514

IUPAC2-(4-bromophenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione
SMILESCCC1(c2ccccc2)NC(=S)N(c2ccc(Br)cc2)N1
InChIInChI=1S/C16H16BrN3S/c1-2-16(12-6-4-3-5-7-12)18-15(21)20(19-16)14-10-8-13(17)9-11-14/h3-11,19H,2H2,1H3,(H,18,21)
InChIKeyTUXSFBKCKQFFKI-UHFFFAOYSA-N
MW362.30 g/mol
LogP3.91
Rot. Bonds3

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

2-(4-bromophenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione (PubChem CID 4289514) has the molecular formula C16H16BrN3S and a molecular weight of 362.30 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione
PubChem CID4289514
Molecular FormulaC16H16BrN3S
Molecular Weight362.30 g/mol
Exact Mass361.02
IUPAC Name2-(4-bromophenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione
SMILESCCC1(c2ccccc2)NC(=S)N(c2ccc(Br)cc2)N1
InChIInChI=1S/C16H16BrN3S/c1-2-16(12-6-4-3-5-7-12)18-15(21)20(19-16)14-10-8-13(17)9-11-14/h3-11,19H,2H2,1H3,(H,18,21)
InChIKeyTUXSFBKCKQFFKI-UHFFFAOYSA-N
XLogP3.91
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 53.91
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 2-(4-bromophenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 2-(4-bromophenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione (CID 4289514) is 2-(4-bromophenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 2-(4-bromophenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 2-(4-bromophenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione is CCC1(c2ccccc2)NC(=S)N(c2ccc(Br)cc2)N1.
What is the InChIKey of 2-(4-bromophenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione?
The InChIKey is TUXSFBKCKQFFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3S/c1-2-16(12-6-4-3-5-7-12)18-15(21)20(19-16)14-10-8-13(17)9-11-14/h3-11,19H,2H2,1H3,(H,18,21).
What are the key properties of 2-(4-bromophenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione?
2-(4-bromophenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione has a molecular weight of 362.30 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-ethyl-5-phenyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 4289514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).