2-[(dimethylamino)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione

C17H18N4S — CID 2402530

IUPAC2-[(dimethylamino)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione
SMILESCN(C)Cn1nc(-c2ccccc2)n(-c2ccccc2)c1=S
InChIInChI=1S/C17H18N4S/c1-19(2)13-20-17(22)21(15-11-7-4-8-12-15)16(18-20)14-9-5-3-6-10-14/h3-12H,13H2,1-2H3
InChIKeyFLNLLPBUXDRIEM-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.59
Rot. Bonds4

About 2-[(dimethylamino)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione

2-[(dimethylamino)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione (PubChem CID 2402530) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione
PubChem CID2402530
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC Name2-[(dimethylamino)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione
SMILESCN(C)Cn1nc(-c2ccccc2)n(-c2ccccc2)c1=S
InChIInChI=1S/C17H18N4S/c1-19(2)13-20-17(22)21(15-11-7-4-8-12-15)16(18-20)14-9-5-3-6-10-14/h3-12H,13H2,1-2H3
InChIKeyFLNLLPBUXDRIEM-UHFFFAOYSA-N
XLogP3.59
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(dimethylamino)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(dimethylamino)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione (CID 2402530) is 2-[(dimethylamino)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(dimethylamino)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(dimethylamino)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione is CN(C)Cn1nc(-c2ccccc2)n(-c2ccccc2)c1=S.
What is the InChIKey of 2-[(dimethylamino)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione?
The InChIKey is FLNLLPBUXDRIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S/c1-19(2)13-20-17(22)21(15-11-7-4-8-12-15)16(18-20)14-9-5-3-6-10-14/h3-12H,13H2,1-2H3.
What are the key properties of 2-[(dimethylamino)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione?
2-[(dimethylamino)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione has a molecular weight of 310.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-4,5-diphenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 2402530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).