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

C17H17FN4O2S — CID 4727357

IUPAC4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(CNn2cn[nH]c2=S)c1OCc1ccc(F)cc1
InChIInChI=1S/C17H17FN4O2S/c1-23-15-4-2-3-13(9-20-22-11-19-21-17(22)25)16(15)24-10-12-5-7-14(18)8-6-12/h2-8,11,20H,9-10H2,1H3,(H,21,25)
InChIKeyBJOAUPTUHKOVLD-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.41
Rot. Bonds7

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

4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 4727357) has the molecular formula C17H17FN4O2S and a molecular weight of 360.41 g/mol. Its IUPAC name is 4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
PubChem CID4727357
Molecular FormulaC17H17FN4O2S
Molecular Weight360.41 g/mol
Exact Mass360.11
IUPAC Name4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(CNn2cn[nH]c2=S)c1OCc1ccc(F)cc1
InChIInChI=1S/C17H17FN4O2S/c1-23-15-4-2-3-13(9-20-22-11-19-21-17(22)25)16(15)24-10-12-5-7-14(18)8-6-12/h2-8,11,20H,9-10H2,1H3,(H,21,25)
InChIKeyBJOAUPTUHKOVLD-UHFFFAOYSA-N
XLogP3.41
TPSA64.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727380
4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 1017025
4-[(2,3,4-trimethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
CID 4725503
4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727373
N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 4721448
4-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 66544100
4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
CID 1017024
N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine
CID 3162182
1-(4-fluorophenyl)-N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]methanamine;hydrochloride
CID 17292639
4-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 66543999
4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727332
2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 4722183

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione (CID 4727357) is 4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione is COc1cccc(CNn2cn[nH]c2=S)c1OCc1ccc(F)cc1.
What is the InChIKey of 4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is BJOAUPTUHKOVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2S/c1-23-15-4-2-3-13(9-20-22-11-19-21-17(22)25)16(15)24-10-12-5-7-14(18)8-6-12/h2-8,11,20H,9-10H2,1H3,(H,21,25).
What are the key properties of 4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione?
4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 360.41 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4727357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).