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

C16H15FN4OS — CID 892028

IUPAC4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(COc2ccccc2CNn2cn[nH]c2=S)cc1
InChIInChI=1S/C16H15FN4OS/c17-14-7-5-12(6-8-14)10-22-15-4-2-1-3-13(15)9-19-21-11-18-20-16(21)23/h1-8,11,19H,9-10H2,(H,20,23)
InChIKeyHDAQNAVXBFAYPX-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.40
Rot. Bonds6

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

4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 892028) has the molecular formula C16H15FN4OS and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione
PubChem CID892028
Molecular FormulaC16H15FN4OS
Molecular Weight330.39 g/mol
Exact Mass330.10
IUPAC Name4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(COc2ccccc2CNn2cn[nH]c2=S)cc1
InChIInChI=1S/C16H15FN4OS/c17-14-7-5-12(6-8-14)10-22-15-4-2-1-3-13(15)9-19-21-11-18-20-16(21)23/h1-8,11,19H,9-10H2,(H,20,23)
InChIKeyHDAQNAVXBFAYPX-UHFFFAOYSA-N
XLogP3.40
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.40
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-[(3-methoxy-2-prop-2-enoxyphenyl)methylamino]-1H-1,2,4-triazole-5-thione
CID 2215170
4-(4-Allyloxy-benzylamino)-4H-[1,2,4]triazole-3-thiol
CID 2215726
4-({[2-(allyloxy)-1-naphthyl]methyl}amino)-4H-1,2,4-triazole-3-thiol
CID 2214999
3-(4-fluorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6877852
4-(Benzylideneamino)-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 6879252
4-{[2-(benzyloxy)-3-methoxybenzyl]amino}-4H-1,2,4-triazole-3-thiol
CID 891913
4-(3-Allyloxy-benzylamino)-4H-[1,2,4]triazole-3-thiol
CID 2214619
4-(2-Allyloxy-benzylamino)-5-methyl-4H-[1,2,4]triazole-3-thiol
CID 2958850
4-[(2-Ethoxybenzylidene)amino]-5-phenyl-4h-1,2,4-triazole-3-thiol
CID 5350866
4-((2-Ethoxybenzylidene)amino)-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 6859355
5-(3-Ethoxyphenyl)-4-((3-fluorobenzylidene)amino)-4H-1,2,4-triazole-3-thiol
CID 6878340
4-((4-Ethoxybenzylidene)amino)-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 6878624

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione (CID 892028) is 4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione is Fc1ccc(COc2ccccc2CNn2cn[nH]c2=S)cc1.
What is the InChIKey of 4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is HDAQNAVXBFAYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4OS/c17-14-7-5-12(6-8-14)10-22-15-4-2-1-3-13(15)9-19-21-11-18-20-16(21)23/h1-8,11,19H,9-10H2,(H,20,23).
What are the key properties of 4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione?
4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 330.39 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 892028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).