5-(4-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione

C20H24N4O2S — CID 18084699

IUPAC5-(4-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nn(CN(C)CCOc3ccccc3)c(=S)n2C)cc1
InChIInChI=1S/C20H24N4O2S/c1-22(13-14-26-18-7-5-4-6-8-18)15-24-20(27)23(2)19(21-24)16-9-11-17(25-3)12-10-16/h4-12H,13-15H2,1-3H3
InChIKeyZCJYNXLUBAVAEX-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.59
Rot. Bonds8

About 5-(4-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione

5-(4-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione (PubChem CID 18084699) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione
PubChem CID18084699
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name5-(4-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nn(CN(C)CCOc3ccccc3)c(=S)n2C)cc1
InChIInChI=1S/C20H24N4O2S/c1-22(13-14-26-18-7-5-4-6-8-18)15-24-20(27)23(2)19(21-24)16-9-11-17(25-3)12-10-16/h4-12H,13-15H2,1-3H3
InChIKeyZCJYNXLUBAVAEX-UHFFFAOYSA-N
XLogP3.59
TPSA44.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.59
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 5-(4-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione (CID 18084699) is 5-(4-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione is COc1ccc(-c2nn(CN(C)CCOc3ccccc3)c(=S)n2C)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione?
The InChIKey is ZCJYNXLUBAVAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-22(13-14-26-18-7-5-4-6-8-18)15-24-20(27)23(2)19(21-24)16-9-11-17(25-3)12-10-16/h4-12H,13-15H2,1-3H3.
What are the key properties of 5-(4-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione?
5-(4-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione has a molecular weight of 384.51 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 18084699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).