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

C21H26N4O2S — CID 26939960

IUPAC2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
SMILESCOc1ccc(CCN(C)Cn2[nH]c(-c3ccc(C)cc3)nc2=S)cc1OC
InChIInChI=1S/C21H26N4O2S/c1-15-5-8-17(9-6-15)20-22-21(28)25(23-20)14-24(2)12-11-16-7-10-18(26-3)19(13-16)27-4/h5-10,13H,11-12,14H2,1-4H3,(H,22,23,28)
InChIKeyJJYPYKJJFVFJCI-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.07
Rot. Bonds8

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

2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione (PubChem CID 26939960) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
PubChem CID26939960
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
SMILESCOc1ccc(CCN(C)Cn2[nH]c(-c3ccc(C)cc3)nc2=S)cc1OC
InChIInChI=1S/C21H26N4O2S/c1-15-5-8-17(9-6-15)20-22-21(28)25(23-20)14-24(2)12-11-16-7-10-18(26-3)19(13-16)27-4/h5-10,13H,11-12,14H2,1-4H3,(H,22,23,28)
InChIKeyJJYPYKJJFVFJCI-UHFFFAOYSA-N
XLogP4.07
TPSA55.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
CID 17475919
5-(4-bromophenyl)-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-1H-1,2,4-triazole-3-thione
CID 17471665
2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione
CID 31582659
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-thione
CID 2379950
N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-methylbenzamide
CID 59969584
2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione
CID 39742899
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile
CID 10083361
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-yn-1-amine
CID 67814076
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
CID 115225219
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-en-1-amine
CID 172866554
(3aR,7aR)-2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6363602

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione (CID 26939960) is 2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione is COc1ccc(CCN(C)Cn2[nH]c(-c3ccc(C)cc3)nc2=S)cc1OC.
What is the InChIKey of 2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione?
The InChIKey is JJYPYKJJFVFJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-15-5-8-17(9-6-15)20-22-21(28)25(23-20)14-24(2)12-11-16-7-10-18(26-3)19(13-16)27-4/h5-10,13H,11-12,14H2,1-4H3,(H,22,23,28).
What are the key properties of 2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione?
2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione has a molecular weight of 398.53 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 26939960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).