4-benzyl-2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione

C17H19BrN4S2 — CID 55859933

IUPAC4-benzyl-2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione
SMILESCc1nn(CN(C)Cc2cc(Br)cs2)c(=S)n1Cc1ccccc1
InChIInChI=1S/C17H19BrN4S2/c1-13-19-22(12-20(2)10-16-8-15(18)11-24-16)17(23)21(13)9-14-6-4-3-5-7-14/h3-8,11H,9-10,12H2,1-2H3
InChIKeyFYXVVFBHBXODJB-UHFFFAOYSA-N
MW423.41 g/mol
LogP4.68
Rot. Bonds6

About 4-benzyl-2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione

4-benzyl-2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione (PubChem CID 55859933) has the molecular formula C17H19BrN4S2 and a molecular weight of 423.41 g/mol. Its IUPAC name is 4-benzyl-2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-benzyl-2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione
PubChem CID55859933
Molecular FormulaC17H19BrN4S2
Molecular Weight423.41 g/mol
Exact Mass422.02
IUPAC Name4-benzyl-2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione
SMILESCc1nn(CN(C)Cc2cc(Br)cs2)c(=S)n1Cc1ccccc1
InChIInChI=1S/C17H19BrN4S2/c1-13-19-22(12-20(2)10-16-8-15(18)11-24-16)17(23)21(13)9-14-6-4-3-5-7-14/h3-8,11H,9-10,12H2,1-2H3
InChIKeyFYXVVFBHBXODJB-UHFFFAOYSA-N
XLogP4.68
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-benzyl-2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-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

4-benzyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 27389847
4-benzyl-2-[[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 52767409
2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-4-benzyl-5-methyl-1,2,4-triazole-3-thione
CID 9284684
6-amino-1-benzyl-5-[2-[(4-bromothiophen-2-yl)methyl-methylamino]acetyl]-3-methylpyrimidine-2,4-dione
CID 55841447
N-[(4-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)-N-methylmethanamine
CID 54942400
2-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl-methylamino]-N-propan-2-ylacetamide
CID 9317572
N-[(4-bromothiophen-2-yl)methyl]-1-(4-chlorophenyl)-N-methylmethanamine
CID 63458325
N-benzyl-N-[(4-bromothiophen-2-yl)methyl]propan-2-amine
CID 63464320
5-benzyl-4-methyl-2-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione
CID 17482258
2-[(4-benzyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]-N-tert-butylacetamide
CID 9281068
2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 70755597
4,5-dimethyl-2-[[methyl-[(3-nitrophenyl)methyl]amino]methyl]-1,2,4-triazole-3-thione
CID 32799291

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 4-benzyl-2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione (CID 55859933) is 4-benzyl-2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-benzyl-2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-benzyl-2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione is Cc1nn(CN(C)Cc2cc(Br)cs2)c(=S)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione?
The InChIKey is FYXVVFBHBXODJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4S2/c1-13-19-22(12-20(2)10-16-8-15(18)11-24-16)17(23)21(13)9-14-6-4-3-5-7-14/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of 4-benzyl-2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione?
4-benzyl-2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione has a molecular weight of 423.41 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 55859933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).