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

C12H15BrN4O2S — CID 4727771

IUPAC4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(CNn2cn[nH]c2=S)cc(Br)c1OC
InChIInChI=1S/C12H15BrN4O2S/c1-3-19-10-5-8(4-9(13)11(10)18-2)6-15-17-7-14-16-12(17)20/h4-5,7,15H,3,6H2,1-2H3,(H,16,20)
InChIKeyHUZCNHUETNEBQD-UHFFFAOYSA-N
MW359.25 g/mol
LogP2.85
Rot. Bonds6

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

4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 4727771) has the molecular formula C12H15BrN4O2S and a molecular weight of 359.25 g/mol. Its IUPAC name is 4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
PubChem CID4727771
Molecular FormulaC12H15BrN4O2S
Molecular Weight359.25 g/mol
Exact Mass358.01
IUPAC Name4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(CNn2cn[nH]c2=S)cc(Br)c1OC
InChIInChI=1S/C12H15BrN4O2S/c1-3-19-10-5-8(4-9(13)11(10)18-2)6-15-17-7-14-16-12(17)20/h4-5,7,15H,3,6H2,1-2H3,(H,16,20)
InChIKeyHUZCNHUETNEBQD-UHFFFAOYSA-N
XLogP2.85
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727380
4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727381
4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
CID 1017024
4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 66541341
4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 1017025
4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4726062
4-[(3-bromo-4,5-diethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726658
4-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 66544100
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17295767
1-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 119128629
4-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727396
N'-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17295766

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione (CID 4727771) is 4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione is CCOc1cc(CNn2cn[nH]c2=S)cc(Br)c1OC.
What is the InChIKey of 4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is HUZCNHUETNEBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2S/c1-3-19-10-5-8(4-9(13)11(10)18-2)6-15-17-7-14-16-12(17)20/h4-5,7,15H,3,6H2,1-2H3,(H,16,20).
What are the key properties of 4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione?
4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 359.25 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4727771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).