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

C16H17BrN4OS2 — CID 39742899

IUPAC2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nc(=S)n(CN(C)Cc3ccc(Br)s3)[nH]2)cc1
InChIInChI=1S/C16H17BrN4OS2/c1-20(9-13-7-8-14(17)24-13)10-21-16(23)18-15(19-21)11-3-5-12(22-2)6-4-11/h3-8H,9-10H2,1-2H3,(H,18,19,23)
InChIKeyAFIWNDBXYUIBMR-UHFFFAOYSA-N
MW425.38 g/mol
LogP4.53
Rot. Bonds6

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

2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione (PubChem CID 39742899) has the molecular formula C16H17BrN4OS2 and a molecular weight of 425.38 g/mol. Its IUPAC name is 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione
PubChem CID39742899
Molecular FormulaC16H17BrN4OS2
Molecular Weight425.38 g/mol
Exact Mass424.00
IUPAC Name2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nc(=S)n(CN(C)Cc3ccc(Br)s3)[nH]2)cc1
InChIInChI=1S/C16H17BrN4OS2/c1-20(9-13-7-8-14(17)24-13)10-21-16(23)18-15(19-21)11-3-5-12(22-2)6-4-11/h3-8H,9-10H2,1-2H3,(H,18,19,23)
InChIKeyAFIWNDBXYUIBMR-UHFFFAOYSA-N
XLogP4.53
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 54.53
H-Bond Donors ≤ 51
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 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione (CID 39742899) is 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione is COc1ccc(-c2nc(=S)n(CN(C)Cc3ccc(Br)s3)[nH]2)cc1.
What is the InChIKey of 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione?
The InChIKey is AFIWNDBXYUIBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4OS2/c1-20(9-13-7-8-14(17)24-13)10-21-16(23)18-15(19-21)11-3-5-12(22-2)6-4-11/h3-8H,9-10H2,1-2H3,(H,18,19,23).
What are the key properties of 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione?
2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione has a molecular weight of 425.38 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 39742899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).