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

C25H26N4O2S — CID 26935330

IUPAC2-[[benzyl(methyl)amino]methyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-thione
SMILESCOc1ccc(-n2c(-c3ccccc3OC)nn(CN(C)Cc3ccccc3)c2=S)cc1
InChIInChI=1S/C25H26N4O2S/c1-27(17-19-9-5-4-6-10-19)18-28-25(32)29(20-13-15-21(30-2)16-14-20)24(26-28)22-11-7-8-12-23(22)31-3/h4-16H,17-18H2,1-3H3
InChIKeyMDDHKIOTWWZEFN-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.18
Rot. Bonds8

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

2-[[benzyl(methyl)amino]methyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-thione (PubChem CID 26935330) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-[[benzyl(methyl)amino]methyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[benzyl(methyl)amino]methyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-thione
PubChem CID26935330
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name2-[[benzyl(methyl)amino]methyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-thione
SMILESCOc1ccc(-n2c(-c3ccccc3OC)nn(CN(C)Cc3ccccc3)c2=S)cc1
InChIInChI=1S/C25H26N4O2S/c1-27(17-19-9-5-4-6-10-19)18-28-25(32)29(20-13-15-21(30-2)16-14-20)24(26-28)22-11-7-8-12-23(22)31-3/h4-16H,17-18H2,1-3H3
InChIKeyMDDHKIOTWWZEFN-UHFFFAOYSA-N
XLogP5.18
TPSA44.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.18
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-[[(4-ethylphenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 27369295
5-(2-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione
CID 18081610
2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-thione
CID 2379950
4-benzyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 27389847
2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione
CID 46697351
4-cyclopropyl-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 9239190
5-(4-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione
CID 18084699
5-(2-chlorophenyl)-2-[[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 17474745
5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 17386891
2-[benzyl(methyl)amino]-1-[(3R)-5-(2-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229651
5-(4-methoxyphenyl)-2-methyl-4-phenyl-1,2,4-triazole-3-thione
CID 10709139
2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
CID 9318315

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(methyl)amino]methyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[benzyl(methyl)amino]methyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-thione (CID 26935330) is 2-[[benzyl(methyl)amino]methyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[benzyl(methyl)amino]methyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[benzyl(methyl)amino]methyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-thione is COc1ccc(-n2c(-c3ccccc3OC)nn(CN(C)Cc3ccccc3)c2=S)cc1.
What is the InChIKey of 2-[[benzyl(methyl)amino]methyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-thione?
The InChIKey is MDDHKIOTWWZEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-27(17-19-9-5-4-6-10-19)18-28-25(32)29(20-13-15-21(30-2)16-14-20)24(26-28)22-11-7-8-12-23(22)31-3/h4-16H,17-18H2,1-3H3.
What are the key properties of 2-[[benzyl(methyl)amino]methyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-thione?
2-[[benzyl(methyl)amino]methyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-thione has a molecular weight of 446.58 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(methyl)amino]methyl]-5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 26935330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).