4-amino-3-[[(E)-1-phenylethylideneamino]oxymethyl]-1H-1,2,4-triazole-5-thione

C11H13N5OS — CID 10563514

IUPAC4-amino-3-[[(E)-1-phenylethylideneamino]oxymethyl]-1H-1,2,4-triazole-5-thione
SMILESC/C(=N\OCc1n[nH]c(=S)n1N)c1ccccc1
InChIInChI=1S/C11H13N5OS/c1-8(9-5-3-2-4-6-9)15-17-7-10-13-14-11(18)16(10)12/h2-6H,7,12H2,1H3,(H,14,18)/b15-8+
InChIKeyJEYFGLLLQXGFBW-OVCLIPMQSA-N
MW263.33 g/mol
LogP1.60
Rot. Bonds4

About 4-amino-3-[[(E)-1-phenylethylideneamino]oxymethyl]-1H-1,2,4-triazole-5-thione

4-amino-3-[[(E)-1-phenylethylideneamino]oxymethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 10563514) has the molecular formula C11H13N5OS and a molecular weight of 263.33 g/mol. Its IUPAC name is 4-amino-3-[[(E)-1-phenylethylideneamino]oxymethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[[(E)-1-phenylethylideneamino]oxymethyl]-1H-1,2,4-triazole-5-thione
PubChem CID10563514
Molecular FormulaC11H13N5OS
Molecular Weight263.33 g/mol
Exact Mass263.08
IUPAC Name4-amino-3-[[(E)-1-phenylethylideneamino]oxymethyl]-1H-1,2,4-triazole-5-thione
SMILESC/C(=N\OCc1n[nH]c(=S)n1N)c1ccccc1
InChIInChI=1S/C11H13N5OS/c1-8(9-5-3-2-4-6-9)15-17-7-10-13-14-11(18)16(10)12/h2-6H,7,12H2,1H3,(H,14,18)/b15-8+
InChIKeyJEYFGLLLQXGFBW-OVCLIPMQSA-N
XLogP1.60
TPSA81.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-[2-(benzhydrylideneamino)oxyethyl]-1H-1,2,4-triazole-5-thione
CID 10593180
4-amino-3-[(2,6-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 847810
4-amino-3-[4-(dimethylamino)-4-phenylbut-3-enyl]-1H-1,2,4-triazole-5-thione
CID 150493806
3-hydrazinyl-5-[2-[(E)-1-phenylethylideneamino]oxyethyl]-1,2,4-triazol-4-amine
CID 11022129
4-amino-3-(2-carbazol-9-ylethyl)-1H-1,2,4-triazole-5-thione
CID 3688231
triethyl-[2-hydroxy-3-[(E)-1-phenylethylideneamino]oxypropyl]azanium bromide
CID 10547330
(E)-1-phenyl-N-trimethylsilyloxyethanimine
CID 5352994
(E)-N-(2,2-dimethylpropoxy)-1-phenylethanimine
CID 88980385
1-phenyl-N-(2,2,2-trifluoroethoxy)ethanimine
CID 173208454
(E)-1-phenyl-N-prop-2-ynoxyethanimine
CID 6113693
1-(4-ethoxyphenyl)-N-phenylmethoxyethanimine
CID 141463783
triethyl-[2-hydroxy-3-[(E)-1-phenylethylideneamino]oxypropyl]azanium
CID 10547331

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[(E)-1-phenylethylideneamino]oxymethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[[(E)-1-phenylethylideneamino]oxymethyl]-1H-1,2,4-triazole-5-thione (CID 10563514) is 4-amino-3-[[(E)-1-phenylethylideneamino]oxymethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[[(E)-1-phenylethylideneamino]oxymethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[[(E)-1-phenylethylideneamino]oxymethyl]-1H-1,2,4-triazole-5-thione is C/C(=N\OCc1n[nH]c(=S)n1N)c1ccccc1.
What is the InChIKey of 4-amino-3-[[(E)-1-phenylethylideneamino]oxymethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is JEYFGLLLQXGFBW-OVCLIPMQSA-N. The full InChI is InChI=1S/C11H13N5OS/c1-8(9-5-3-2-4-6-9)15-17-7-10-13-14-11(18)16(10)12/h2-6H,7,12H2,1H3,(H,14,18)/b15-8+.
What are the key properties of 4-amino-3-[[(E)-1-phenylethylideneamino]oxymethyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[[(E)-1-phenylethylideneamino]oxymethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 263.33 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[(E)-1-phenylethylideneamino]oxymethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 10563514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).