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

C18H19BrN4O2S — CID 66544100

IUPAC4-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Br)c(CNn2cn[nH]c2=S)c1OCc1ccc(C)cc1
InChIInChI=1S/C18H19BrN4O2S/c1-12-3-5-13(6-4-12)10-25-17-14(15(19)7-8-16(17)24-2)9-21-23-11-20-22-18(23)26/h3-8,11,21H,9-10H2,1-2H3,(H,22,26)
InChIKeyDLBZHIYWRJMLDT-UHFFFAOYSA-N
MW435.35 g/mol
LogP4.34
Rot. Bonds7

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

4-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 66544100) has the molecular formula C18H19BrN4O2S and a molecular weight of 435.35 g/mol. Its IUPAC name is 4-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione
PubChem CID66544100
Molecular FormulaC18H19BrN4O2S
Molecular Weight435.35 g/mol
Exact Mass434.04
IUPAC Name4-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Br)c(CNn2cn[nH]c2=S)c1OCc1ccc(C)cc1
InChIInChI=1S/C18H19BrN4O2S/c1-12-3-5-13(6-4-12)10-25-17-14(15(19)7-8-16(17)24-2)9-21-23-11-20-22-18(23)26/h3-8,11,21H,9-10H2,1-2H3,(H,22,26)
InChIKeyDLBZHIYWRJMLDT-UHFFFAOYSA-N
XLogP4.34
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

4-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 66543999
4-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 66544313
4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727380
N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 66538543
4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727357
1-N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]tetrazole-1,5-diamine
CID 66544134
N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 66535859
N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]cyclopentanamine
CID 66536208
4-[(2,3,4-trimethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
CID 4725503
4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 1017025
N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-ethyltetrazol-5-amine
CID 66544393
4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
CID 1017024

Frequently Asked Questions

What is the IUPAC name of 4-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione (CID 66544100) is 4-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione is COc1ccc(Br)c(CNn2cn[nH]c2=S)c1OCc1ccc(C)cc1.
What is the InChIKey of 4-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is DLBZHIYWRJMLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O2S/c1-12-3-5-13(6-4-12)10-25-17-14(15(19)7-8-16(17)24-2)9-21-23-11-20-22-18(23)26/h3-8,11,21H,9-10H2,1-2H3,(H,22,26).
What are the key properties of 4-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione?
4-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 435.35 g/mol, XLogP of 4.34, 7 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-[(4-methylphenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 66544100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).