4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione

C20H23BrN4O2S — CID 66544181

IUPAC4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1NCc1c(Br)ccc(OC)c1OCc1ccccc1C
InChIInChI=1S/C20H23BrN4O2S/c1-4-18-23-24-20(28)25(18)22-11-15-16(21)9-10-17(26-3)19(15)27-12-14-8-6-5-7-13(14)2/h5-10,22H,4,11-12H2,1-3H3,(H,24,28)
InChIKeyXLWAVMLEOGSJMR-UHFFFAOYSA-N
MW463.40 g/mol
LogP4.91
Rot. Bonds8

About 4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione

4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 66544181) has the molecular formula C20H23BrN4O2S and a molecular weight of 463.40 g/mol. Its IUPAC name is 4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID66544181
Molecular FormulaC20H23BrN4O2S
Molecular Weight463.40 g/mol
Exact Mass462.07
IUPAC Name4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1NCc1c(Br)ccc(OC)c1OCc1ccccc1C
InChIInChI=1S/C20H23BrN4O2S/c1-4-18-23-24-20(28)25(18)22-11-15-16(21)9-10-17(26-3)19(15)27-12-14-8-6-5-7-13(14)2/h5-10,22H,4,11-12H2,1-3H3,(H,24,28)
InChIKeyXLWAVMLEOGSJMR-UHFFFAOYSA-N
XLogP4.91
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 54.91
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-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66543492
4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 66544429
4-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 66544313
4-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 66544412
4-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 66543614
4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4726175
4-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66543116
4-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4726226
N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine
CID 66536655
N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-1-ethyltetrazol-5-amine
CID 66543957
2-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 66536642
4-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 66543155

Frequently Asked Questions

What is the IUPAC name of 4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione (CID 66544181) is 4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1NCc1c(Br)ccc(OC)c1OCc1ccccc1C.
What is the InChIKey of 4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XLWAVMLEOGSJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O2S/c1-4-18-23-24-20(28)25(18)22-11-15-16(21)9-10-17(26-3)19(15)27-12-14-8-6-5-7-13(14)2/h5-10,22H,4,11-12H2,1-3H3,(H,24,28).
What are the key properties of 4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 463.40 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 66544181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).