2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione

C20H24N4O2S — CID 17475919

IUPAC2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
SMILESCOc1ccc(CN(C)Cn2[nH]c(-c3ccc(C)cc3)nc2=S)cc1OC
InChIInChI=1S/C20H24N4O2S/c1-14-5-8-16(9-6-14)19-21-20(27)24(22-19)13-23(2)12-15-7-10-17(25-3)18(11-15)26-4/h5-11H,12-13H2,1-4H3,(H,21,22,27)
InChIKeyIMZFXFQJUPURFE-UHFFFAOYSA-N
MW384.51 g/mol
LogP4.02
Rot. Bonds7

About 2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione

2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione (PubChem CID 17475919) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
PubChem CID17475919
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
SMILESCOc1ccc(CN(C)Cn2[nH]c(-c3ccc(C)cc3)nc2=S)cc1OC
InChIInChI=1S/C20H24N4O2S/c1-14-5-8-16(9-6-14)19-21-20(27)24(22-19)13-23(2)12-15-7-10-17(25-3)18(11-15)26-4/h5-11H,12-13H2,1-4H3,(H,21,22,27)
InChIKeyIMZFXFQJUPURFE-UHFFFAOYSA-N
XLogP4.02
TPSA55.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(4-bromophenyl)-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-1H-1,2,4-triazole-3-thione
CID 17471665
2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
CID 26939960
2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione
CID 31582659
2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione
CID 39742899
2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 4847677
2-[[(3-methoxyphenyl)methyl-methylamino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 29429577
1-(3,4-dimethoxyphenyl)-N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methylmethanamine
CID 17394198
5-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-2-(4-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 46382076
6-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-1,3,5-triazine-2,4-diamine
CID 8845028
N'-[(3,4-dimethoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 779156
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-(4-phenylphenyl)methanamine
CID 16555071
1-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione
CID 9235559

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione (CID 17475919) is 2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione is COc1ccc(CN(C)Cn2[nH]c(-c3ccc(C)cc3)nc2=S)cc1OC.
What is the InChIKey of 2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione?
The InChIKey is IMZFXFQJUPURFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-14-5-8-16(9-6-14)19-21-20(27)24(22-19)13-23(2)12-15-7-10-17(25-3)18(11-15)26-4/h5-11H,12-13H2,1-4H3,(H,21,22,27).
What are the key properties of 2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione?
2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione has a molecular weight of 384.51 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 17475919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).