2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione

C20H24N4O2S — CID 46697351

IUPAC2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione
SMILESCCOc1ccc(CN(C)Cn2ncn(-c3ccccc3OC)c2=S)cc1
InChIInChI=1S/C20H24N4O2S/c1-4-26-17-11-9-16(10-12-17)13-22(2)15-24-20(27)23(14-21-24)18-7-5-6-8-19(18)25-3/h5-12,14H,4,13,15H2,1-3H3
InChIKeyYDKVFBAWQNXTCL-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.90
Rot. Bonds8

About 2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione

2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione (PubChem CID 46697351) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione
PubChem CID46697351
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione
SMILESCCOc1ccc(CN(C)Cn2ncn(-c3ccccc3OC)c2=S)cc1
InChIInChI=1S/C20H24N4O2S/c1-4-26-17-11-9-16(10-12-17)13-22(2)15-24-20(27)23(14-21-24)18-7-5-6-8-19(18)25-3/h5-12,14H,4,13,15H2,1-3H3
InChIKeyYDKVFBAWQNXTCL-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione
CID 24605115
3-[[benzyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9242244
2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 17422939
2-[[benzyl(methyl)amino]methyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-thione
CID 26935330
4-(3-methoxyphenyl)-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione
CID 17482083
4-cyclopropyl-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 18093149
N-[(4-ethoxyphenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylacetamide
CID 8687133
2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-pentyl-1,2,4-triazole-3-thione
CID 9318554
5-(2-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione
CID 18081610
5-benzyl-2-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione
CID 22108272
N-[[1-(2-methoxyphenyl)pyrrol-2-yl]methyl]-N-methyl-1-phenylmethanamine
CID 5104530
4-(2,5-dimethylphenyl)-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]phthalazin-1-one
CID 43046449

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione (CID 46697351) is 2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione is CCOc1ccc(CN(C)Cn2ncn(-c3ccccc3OC)c2=S)cc1.
What is the InChIKey of 2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione?
The InChIKey is YDKVFBAWQNXTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-4-26-17-11-9-16(10-12-17)13-22(2)15-24-20(27)23(14-21-24)18-7-5-6-8-19(18)25-3/h5-12,14H,4,13,15H2,1-3H3.
What are the key properties of 2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione?
2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione has a molecular weight of 384.51 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 46697351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).