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'}

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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).