2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione

C19H19F3N4S — CID 24605077

IUPAC2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccccc2)nn(CN(Cc2ccccc2)CC(F)(F)F)c1=S
InChIInChI=1S/C19H19F3N4S/c1-24-17(16-10-6-3-7-11-16)23-26(18(24)27)14-25(13-19(20,21)22)12-15-8-4-2-5-9-15/h2-11H,12-14H2,1H3
InChIKeyXXTGDSVYFIZPKZ-UHFFFAOYSA-N
MW392.45 g/mol
LogP4.64
Rot. Bonds6

About 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione

2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione (PubChem CID 24605077) has the molecular formula C19H19F3N4S and a molecular weight of 392.45 g/mol. Its IUPAC name is 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
PubChem CID24605077
Molecular FormulaC19H19F3N4S
Molecular Weight392.45 g/mol
Exact Mass392.13
IUPAC Name2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccccc2)nn(CN(Cc2ccccc2)CC(F)(F)F)c1=S
InChIInChI=1S/C19H19F3N4S/c1-24-17(16-10-6-3-7-11-16)23-26(18(24)27)14-25(13-19(20,21)22)12-15-8-4-2-5-9-15/h2-11H,12-14H2,1H3
InChIKeyXXTGDSVYFIZPKZ-UHFFFAOYSA-N
XLogP4.64
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 54.64
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-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione (CID 24605077) is 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione is Cn1c(-c2ccccc2)nn(CN(Cc2ccccc2)CC(F)(F)F)c1=S.
What is the InChIKey of 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione?
The InChIKey is XXTGDSVYFIZPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4S/c1-24-17(16-10-6-3-7-11-16)23-26(18(24)27)14-25(13-19(20,21)22)12-15-8-4-2-5-9-15/h2-11H,12-14H2,1H3.
What are the key properties of 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione?
2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione has a molecular weight of 392.45 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 24605077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).