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

C19H19F3N4OS — CID 24605115

IUPAC2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione
SMILESCOc1ccccc1-n1cnn(CN(Cc2ccccc2)CC(F)(F)F)c1=S
InChIInChI=1S/C19H19F3N4OS/c1-27-17-10-6-5-9-16(17)25-13-23-26(18(25)28)14-24(12-19(20,21)22)11-15-7-3-2-4-8-15/h2-10,13H,11-12,14H2,1H3
InChIKeyUEMJGWFPRTWTAL-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.43
Rot. Bonds7

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

2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione (PubChem CID 24605115) has the molecular formula C19H19F3N4OS and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione
PubChem CID24605115
Molecular FormulaC19H19F3N4OS
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione
SMILESCOc1ccccc1-n1cnn(CN(Cc2ccccc2)CC(F)(F)F)c1=S
InChIInChI=1S/C19H19F3N4OS/c1-27-17-10-6-5-9-16(17)25-13-23-26(18(25)28)14-24(12-19(20,21)22)11-15-7-3-2-4-8-15/h2-10,13H,11-12,14H2,1H3
InChIKeyUEMJGWFPRTWTAL-UHFFFAOYSA-N
XLogP4.43
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-methoxyphenyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione (CID 24605115) is 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione is COc1ccccc1-n1cnn(CN(Cc2ccccc2)CC(F)(F)F)c1=S.
What is the InChIKey of 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione?
The InChIKey is UEMJGWFPRTWTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4OS/c1-27-17-10-6-5-9-16(17)25-13-23-26(18(25)28)14-24(12-19(20,21)22)11-15-7-3-2-4-8-15/h2-10,13H,11-12,14H2,1H3.
What are the key properties of 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione?
2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione has a molecular weight of 408.45 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 24605115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).