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

C16H14BrFN4OS — CID 4727373

IUPAC4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(COc2ccc(Br)cc2CNn2cn[nH]c2=S)cc1
InChIInChI=1S/C16H14BrFN4OS/c17-13-3-6-15(23-9-11-1-4-14(18)5-2-11)12(7-13)8-20-22-10-19-21-16(22)24/h1-7,10,20H,8-9H2,(H,21,24)
InChIKeyPKCTUUJKPGNUON-UHFFFAOYSA-N
MW409.28 g/mol
LogP4.16
Rot. Bonds6

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

4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 4727373) has the molecular formula C16H14BrFN4OS and a molecular weight of 409.28 g/mol. Its IUPAC name is 4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione
PubChem CID4727373
Molecular FormulaC16H14BrFN4OS
Molecular Weight409.28 g/mol
Exact Mass408.01
IUPAC Name4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(COc2ccc(Br)cc2CNn2cn[nH]c2=S)cc1
InChIInChI=1S/C16H14BrFN4OS/c17-13-3-6-15(23-9-11-1-4-14(18)5-2-11)12(7-13)8-20-22-10-19-21-16(22)24/h1-7,10,20H,8-9H2,(H,21,24)
InChIKeyPKCTUUJKPGNUON-UHFFFAOYSA-N
XLogP4.16
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727357
4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727380
4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727332
4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 1017025
4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 66541341
2-[2-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol
CID 4720668
N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclohexanamine
CID 4721508
N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17291422
2-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17289552
N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17295184
4-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 66544100
1-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]propan-2-amine
CID 60908427

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione (CID 4727373) is 4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione is Fc1ccc(COc2ccc(Br)cc2CNn2cn[nH]c2=S)cc1.
What is the InChIKey of 4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is PKCTUUJKPGNUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN4OS/c17-13-3-6-15(23-9-11-1-4-14(18)5-2-11)12(7-13)8-20-22-10-19-21-16(22)24/h1-7,10,20H,8-9H2,(H,21,24).
What are the key properties of 4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione?
4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 409.28 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4727373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).