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

C16H17BrN4OS2 — CID 4847677

IUPAC2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
SMILESCOc1ccc(Br)cc1CN(C)Cn1[nH]c(-c2cccs2)nc1=S
InChIInChI=1S/C16H17BrN4OS2/c1-20(9-11-8-12(17)5-6-13(11)22-2)10-21-16(23)18-15(19-21)14-4-3-7-24-14/h3-8H,9-10H2,1-2H3,(H,18,19,23)
InChIKeyZORMNUIULCEKHO-UHFFFAOYSA-N
MW425.38 g/mol
LogP4.53
Rot. Bonds6

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

2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione (PubChem CID 4847677) has the molecular formula C16H17BrN4OS2 and a molecular weight of 425.38 g/mol. Its IUPAC name is 2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
PubChem CID4847677
Molecular FormulaC16H17BrN4OS2
Molecular Weight425.38 g/mol
Exact Mass424.00
IUPAC Name2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
SMILESCOc1ccc(Br)cc1CN(C)Cn1[nH]c(-c2cccs2)nc1=S
InChIInChI=1S/C16H17BrN4OS2/c1-20(9-11-8-12(17)5-6-13(11)22-2)10-21-16(23)18-15(19-21)14-4-3-7-24-14/h3-8H,9-10H2,1-2H3,(H,18,19,23)
InChIKeyZORMNUIULCEKHO-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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Related Compounds

2-[[(3-methoxyphenyl)methyl-methylamino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 29429577
5-(4-bromophenyl)-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-1H-1,2,4-triazole-3-thione
CID 17471665
2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 9322014
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-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 9285281
methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate
CID 62012294
2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 9325351
3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-(propylamino)-1,3,4-thiadiazole-2-thione
CID 9239813
2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione
CID 39742899
1-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]pyrrolidine-2,5-dione
CID 2663779
2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
CID 47080974

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione (CID 4847677) is 2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione is COc1ccc(Br)cc1CN(C)Cn1[nH]c(-c2cccs2)nc1=S.
What is the InChIKey of 2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The InChIKey is ZORMNUIULCEKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4OS2/c1-20(9-11-8-12(17)5-6-13(11)22-2)10-21-16(23)18-15(19-21)14-4-3-7-24-14/h3-8H,9-10H2,1-2H3,(H,18,19,23).
What are the key properties of 2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
2-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-thiophen-2-yl-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-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 4847677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).