2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione

C21H26N4OS — CID 9280139

IUPAC2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nn(CN(C)Cc3ccc(C)cc3C)c(=S)n2C)cc1
InChIInChI=1S/C21H26N4OS/c1-15-6-7-18(16(2)12-15)13-23(3)14-25-21(27)24(4)20(22-25)17-8-10-19(26-5)11-9-17/h6-12H,13-14H2,1-5H3
InChIKeyMMXPEGKQEMYSMZ-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.33
Rot. Bonds6

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

2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione (PubChem CID 9280139) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
PubChem CID9280139
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nn(CN(C)Cc3ccc(C)cc3C)c(=S)n2C)cc1
InChIInChI=1S/C21H26N4OS/c1-15-6-7-18(16(2)12-15)13-23(3)14-25-21(27)24(4)20(22-25)17-8-10-19(26-5)11-9-17/h6-12H,13-14H2,1-5H3
InChIKeyMMXPEGKQEMYSMZ-UHFFFAOYSA-N
XLogP4.33
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione with MolForge

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Related Compounds

5-(4-methoxyphenyl)-4-methyl-2-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-1,2,4-triazole-3-thione
CID 55434605
5-(4-methoxyphenyl)-4-methyl-2-[[methyl(2-phenoxyethyl)amino]methyl]-1,2,4-triazole-3-thione
CID 18084699
N-tert-butyl-2-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide
CID 9281173
2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
CID 9280003
2-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
CID 55860945
2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
CID 24650861
2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9281691
2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione
CID 9318500
3-[[4-butyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]propanenitrile
CID 2496618
2-[[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
CID 47089126
2-[[(4-ethylphenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 27369295
5-(4-tert-butylphenyl)-4-methyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,2,4-triazole-3-thione
CID 9319092

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione (CID 9280139) is 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione is COc1ccc(-c2nn(CN(C)Cc3ccc(C)cc3C)c(=S)n2C)cc1.
What is the InChIKey of 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is MMXPEGKQEMYSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-15-6-7-18(16(2)12-15)13-23(3)14-25-21(27)24(4)20(22-25)17-8-10-19(26-5)11-9-17/h6-12H,13-14H2,1-5H3.
What are the key properties of 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione?
2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 382.53 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9280139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).