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

C17H19N3S — CID 2906079

IUPAC5-methyl-2-phenyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione
SMILESCC1(CCc2ccccc2)NC(=S)N(c2ccccc2)N1
InChIInChI=1S/C17H19N3S/c1-17(13-12-14-8-4-2-5-9-14)18-16(21)20(19-17)15-10-6-3-7-11-15/h2-11,19H,12-13H2,1H3,(H,18,21)
InChIKeyVXNOGTKFWDNXCN-UHFFFAOYSA-N
MW297.43 g/mol
LogP3.23
Rot. Bonds4

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

5-methyl-2-phenyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione (PubChem CID 2906079) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 5-methyl-2-phenyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name5-methyl-2-phenyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione
PubChem CID2906079
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name5-methyl-2-phenyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione
SMILESCC1(CCc2ccccc2)NC(=S)N(c2ccccc2)N1
InChIInChI=1S/C17H19N3S/c1-17(13-12-14-8-4-2-5-9-14)18-16(21)20(19-17)15-10-6-3-7-11-15/h2-11,19H,12-13H2,1H3,(H,18,21)
InChIKeyVXNOGTKFWDNXCN-UHFFFAOYSA-N
XLogP3.23
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 53.23
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-methyl-2-phenyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione?
The IUPAC name of 5-methyl-2-phenyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione (CID 2906079) is 5-methyl-2-phenyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 5-methyl-2-phenyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione?
The canonical SMILES for 5-methyl-2-phenyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione is CC1(CCc2ccccc2)NC(=S)N(c2ccccc2)N1.
What is the InChIKey of 5-methyl-2-phenyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione?
The InChIKey is VXNOGTKFWDNXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S/c1-17(13-12-14-8-4-2-5-9-14)18-16(21)20(19-17)15-10-6-3-7-11-15/h2-11,19H,12-13H2,1H3,(H,18,21).
What are the key properties of 5-methyl-2-phenyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione?
5-methyl-2-phenyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione has a molecular weight of 297.43 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 2906079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).