2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-thione

C26H27FN4O2S — CID 2379950

IUPAC2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-thione
SMILESCOc1ccc(CCN(C)Cn2nc(-c3ccccc3)n(-c3ccc(F)cc3)c2=S)cc1OC
InChIInChI=1S/C26H27FN4O2S/c1-29(16-15-19-9-14-23(32-2)24(17-19)33-3)18-30-26(34)31(22-12-10-21(27)11-13-22)25(28-30)20-7-5-4-6-8-20/h4-14,17H,15-16,18H2,1-3H3
InChIKeyVAUUUNOQIQWWGD-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.36
Rot. Bonds9

About 2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-thione

2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-thione (PubChem CID 2379950) has the molecular formula C26H27FN4O2S and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-thione
PubChem CID2379950
Molecular FormulaC26H27FN4O2S
Molecular Weight478.59 g/mol
Exact Mass478.18
IUPAC Name2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-thione
SMILESCOc1ccc(CCN(C)Cn2nc(-c3ccccc3)n(-c3ccc(F)cc3)c2=S)cc1OC
InChIInChI=1S/C26H27FN4O2S/c1-29(16-15-19-9-14-23(32-2)24(17-19)33-3)18-30-26(34)31(22-12-10-21(27)11-13-22)25(28-30)20-7-5-4-6-8-20/h4-14,17H,15-16,18H2,1-3H3
InChIKeyVAUUUNOQIQWWGD-UHFFFAOYSA-N
XLogP5.36
TPSA44.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-thione (CID 2379950) is 2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-thione is COc1ccc(CCN(C)Cn2nc(-c3ccccc3)n(-c3ccc(F)cc3)c2=S)cc1OC.
What is the InChIKey of 2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-thione?
The InChIKey is VAUUUNOQIQWWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2S/c1-29(16-15-19-9-14-23(32-2)24(17-19)33-3)18-30-26(34)31(22-12-10-21(27)11-13-22)25(28-30)20-7-5-4-6-8-20/h4-14,17H,15-16,18H2,1-3H3.
What are the key properties of 2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-thione?
2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-thione has a molecular weight of 478.59 g/mol, XLogP of 5.36, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 2379950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).