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

C18H19BrN4OS — CID 31582659

IUPAC2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nc(=S)n(CN(C)Cc3ccc(Br)cc3)[nH]2)cc1
InChIInChI=1S/C18H19BrN4OS/c1-22(11-13-3-7-15(19)8-4-13)12-23-18(25)20-17(21-23)14-5-9-16(24-2)10-6-14/h3-10H,11-12H2,1-2H3,(H,20,21,25)
InChIKeyZWYSAUJHFDJJTN-UHFFFAOYSA-N
MW419.35 g/mol
LogP4.47
Rot. Bonds6

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

2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione (PubChem CID 31582659) has the molecular formula C18H19BrN4OS and a molecular weight of 419.35 g/mol. Its IUPAC name is 2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione
PubChem CID31582659
Molecular FormulaC18H19BrN4OS
Molecular Weight419.35 g/mol
Exact Mass418.05
IUPAC Name2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nc(=S)n(CN(C)Cc3ccc(Br)cc3)[nH]2)cc1
InChIInChI=1S/C18H19BrN4OS/c1-22(11-13-3-7-15(19)8-4-13)12-23-18(25)20-17(21-23)14-5-9-16(24-2)10-6-14/h3-10H,11-12H2,1-2H3,(H,20,21,25)
InChIKeyZWYSAUJHFDJJTN-UHFFFAOYSA-N
XLogP4.47
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-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

5-(4-bromophenyl)-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-1H-1,2,4-triazole-3-thione
CID 17471665
2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione
CID 39742899
2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
CID 17475919
2-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
CID 30247345
2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
CID 47080974
2-[[(3-methoxyphenyl)methyl-methylamino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 29429577
2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
CID 26939960
2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 4847677
5-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione
CID 726039
2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 4845709
2-[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]ethyl 2-methylpropanoate
CID 10663568
2-[(4-bromophenyl)methyl-methylamino]-N-(4-methoxyphenyl)acetamide
CID 2657324

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione (CID 31582659) is 2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione is COc1ccc(-c2nc(=S)n(CN(C)Cc3ccc(Br)cc3)[nH]2)cc1.
What is the InChIKey of 2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione?
The InChIKey is ZWYSAUJHFDJJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4OS/c1-22(11-13-3-7-15(19)8-4-13)12-23-18(25)20-17(21-23)14-5-9-16(24-2)10-6-14/h3-10H,11-12H2,1-2H3,(H,20,21,25).
What are the key properties of 2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione?
2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione has a molecular weight of 419.35 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 31582659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).