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

C19H21BrN4O2S — CID 66544722

IUPAC4-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(CNn2c(C)n[nH]c2=S)c(Br)cc1OCc1cccc(C)c1
InChIInChI=1S/C19H21BrN4O2S/c1-12-5-4-6-14(7-12)11-26-18-9-16(20)15(8-17(18)25-3)10-21-24-13(2)22-23-19(24)27/h4-9,21H,10-11H2,1-3H3,(H,23,27)
InChIKeyVPYLGHGDYJZLTM-UHFFFAOYSA-N
MW449.37 g/mol
LogP4.65
Rot. Bonds7

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

4-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 66544722) has the molecular formula C19H21BrN4O2S and a molecular weight of 449.37 g/mol. Its IUPAC name is 4-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID66544722
Molecular FormulaC19H21BrN4O2S
Molecular Weight449.37 g/mol
Exact Mass448.06
IUPAC Name4-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(CNn2c(C)n[nH]c2=S)c(Br)cc1OCc1cccc(C)c1
InChIInChI=1S/C19H21BrN4O2S/c1-12-5-4-6-14(7-12)11-26-18-9-16(20)15(8-17(18)25-3)10-21-24-13(2)22-23-19(24)27/h4-9,21H,10-11H2,1-3H3,(H,23,27)
InChIKeyVPYLGHGDYJZLTM-UHFFFAOYSA-N
XLogP4.65
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 54.65
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-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 66539904
4-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66542830
4-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 66543222
4-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66545051
4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 66541780
4-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66543116
4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66541488
4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 66541527
4-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 66543155
N'-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 66538159
4-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 66541583
4-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66540641

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 66544722) is 4-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione is COc1cc(CNn2c(C)n[nH]c2=S)c(Br)cc1OCc1cccc(C)c1.
What is the InChIKey of 4-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VPYLGHGDYJZLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O2S/c1-12-5-4-6-14(7-12)11-26-18-9-16(20)15(8-17(18)25-3)10-21-24-13(2)22-23-19(24)27/h4-9,21H,10-11H2,1-3H3,(H,23,27).
What are the key properties of 4-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 449.37 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 66544722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).