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

C17H16BrFN4O2S — CID 4727380

IUPAC4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(CNn2cn[nH]c2=S)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C17H16BrFN4O2S/c1-24-15-7-12(8-21-23-10-20-22-17(23)26)6-14(18)16(15)25-9-11-2-4-13(19)5-3-11/h2-7,10,21H,8-9H2,1H3,(H,22,26)
InChIKeyTXWHTXAIKCPCND-UHFFFAOYSA-N
MW439.31 g/mol
LogP4.17
Rot. Bonds7

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

4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 4727380) has the molecular formula C17H16BrFN4O2S and a molecular weight of 439.31 g/mol. Its IUPAC name is 4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
PubChem CID4727380
Molecular FormulaC17H16BrFN4O2S
Molecular Weight439.31 g/mol
Exact Mass438.02
IUPAC Name4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(CNn2cn[nH]c2=S)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C17H16BrFN4O2S/c1-24-15-7-12(8-21-23-10-20-22-17(23)26)6-14(18)16(15)25-9-11-2-4-13(19)5-3-11/h2-7,10,21H,8-9H2,1H3,(H,22,26)
InChIKeyTXWHTXAIKCPCND-UHFFFAOYSA-N
XLogP4.17
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 54.17
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-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 1017025
4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727357
4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
CID 4727771
4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 4726555
4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
CID 1017024
4-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 66544100
4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727373
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17292613
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-ethylaniline
CID 126124834
2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
CID 4716048
4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727381
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17291731

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione (CID 4727380) is 4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione is COc1cc(CNn2cn[nH]c2=S)cc(Br)c1OCc1ccc(F)cc1.
What is the InChIKey of 4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is TXWHTXAIKCPCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN4O2S/c1-24-15-7-12(8-21-23-10-20-22-17(23)26)6-14(18)16(15)25-9-11-2-4-13(19)5-3-11/h2-7,10,21H,8-9H2,1H3,(H,22,26).
What are the key properties of 4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione?
4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 439.31 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4727380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).