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

C16H17BrN4S2 — CID 47080974

IUPAC2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
SMILESCc1ccc(-c2nc(=S)n(CN(C)Cc3csc(Br)c3)[nH]2)cc1
InChIInChI=1S/C16H17BrN4S2/c1-11-3-5-13(6-4-11)15-18-16(22)21(19-15)10-20(2)8-12-7-14(17)23-9-12/h3-7,9H,8,10H2,1-2H3,(H,18,19,22)
InChIKeyFSUAWIKMTMMCJE-UHFFFAOYSA-N
MW409.38 g/mol
LogP4.83
Rot. Bonds5

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

2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione (PubChem CID 47080974) has the molecular formula C16H17BrN4S2 and a molecular weight of 409.38 g/mol. Its IUPAC name is 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
PubChem CID47080974
Molecular FormulaC16H17BrN4S2
Molecular Weight409.38 g/mol
Exact Mass408.01
IUPAC Name2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
SMILESCc1ccc(-c2nc(=S)n(CN(C)Cc3csc(Br)c3)[nH]2)cc1
InChIInChI=1S/C16H17BrN4S2/c1-11-3-5-13(6-4-11)15-18-16(22)21(19-15)10-20(2)8-12-7-14(17)23-9-12/h3-7,9H,8,10H2,1-2H3,(H,18,19,22)
InChIKeyFSUAWIKMTMMCJE-UHFFFAOYSA-N
XLogP4.83
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione (CID 47080974) is 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione is Cc1ccc(-c2nc(=S)n(CN(C)Cc3csc(Br)c3)[nH]2)cc1.
What is the InChIKey of 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione?
The InChIKey is FSUAWIKMTMMCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4S2/c1-11-3-5-13(6-4-11)15-18-16(22)21(19-15)10-20(2)8-12-7-14(17)23-9-12/h3-7,9H,8,10H2,1-2H3,(H,18,19,22).
What are the key properties of 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione?
2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione has a molecular weight of 409.38 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 47080974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).