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

C19H21BrN4O2S — CID 17471665

IUPAC5-(4-bromophenyl)-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-1H-1,2,4-triazole-3-thione
SMILESCOc1ccc(CN(C)Cn2[nH]c(-c3ccc(Br)cc3)nc2=S)cc1OC
InChIInChI=1S/C19H21BrN4O2S/c1-23(11-13-4-9-16(25-2)17(10-13)26-3)12-24-19(27)21-18(22-24)14-5-7-15(20)8-6-14/h4-10H,11-12H2,1-3H3,(H,21,22,27)
InChIKeyFUJHEPIKMYSOBN-UHFFFAOYSA-N
MW449.37 g/mol
LogP4.48
Rot. Bonds7

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

5-(4-bromophenyl)-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-1H-1,2,4-triazole-3-thione (PubChem CID 17471665) has the molecular formula C19H21BrN4O2S and a molecular weight of 449.37 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-bromophenyl)-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-1H-1,2,4-triazole-3-thione
PubChem CID17471665
Molecular FormulaC19H21BrN4O2S
Molecular Weight449.37 g/mol
Exact Mass448.06
IUPAC Name5-(4-bromophenyl)-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-1H-1,2,4-triazole-3-thione
SMILESCOc1ccc(CN(C)Cn2[nH]c(-c3ccc(Br)cc3)nc2=S)cc1OC
InChIInChI=1S/C19H21BrN4O2S/c1-23(11-13-4-9-16(25-2)17(10-13)26-3)12-24-19(27)21-18(22-24)14-5-7-15(20)8-6-14/h4-10H,11-12H2,1-3H3,(H,21,22,27)
InChIKeyFUJHEPIKMYSOBN-UHFFFAOYSA-N
XLogP4.48
TPSA55.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(4-bromophenyl)-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-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
2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione
CID 31582659
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
2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
CID 47080974
2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione
CID 39742899
2-[[(3-methoxyphenyl)methyl-methylamino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 29429577
1-(3,4-dimethoxyphenyl)-N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methylmethanamine
CID 17394198
6-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-1,3,5-triazine-2,4-diamine
CID 8845028
N'-[(3,4-dimethoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 779156
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-(4-phenylphenyl)methanamine
CID 16555071
N-bromo-1-(3,4-dimethoxyphenyl)-N-methylmethanamine
CID 54140133

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-bromophenyl)-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-1H-1,2,4-triazole-3-thione (CID 17471665) is 5-(4-bromophenyl)-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-bromophenyl)-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-bromophenyl)-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-1H-1,2,4-triazole-3-thione is COc1ccc(CN(C)Cn2[nH]c(-c3ccc(Br)cc3)nc2=S)cc1OC.
What is the InChIKey of 5-(4-bromophenyl)-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is FUJHEPIKMYSOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O2S/c1-23(11-13-4-9-16(25-2)17(10-13)26-3)12-24-19(27)21-18(22-24)14-5-7-15(20)8-6-14/h4-10H,11-12H2,1-3H3,(H,21,22,27).
What are the key properties of 5-(4-bromophenyl)-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-1H-1,2,4-triazole-3-thione?
5-(4-bromophenyl)-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 449.37 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 17471665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).