4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione

C15H18N4O2S — CID 135731227

IUPAC4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(/C=N/n2c([C@H]3CCCO3)n[nH]c2=S)cc(C)c1O
InChIInChI=1S/C15H18N4O2S/c1-9-6-11(7-10(2)13(9)20)8-16-19-14(17-18-15(19)22)12-4-3-5-21-12/h6-8,12,20H,3-5H2,1-2H3,(H,18,22)/b16-8+/t12-/m1/s1
InChIKeyQKQDGXIMTPRKLQ-GGNJANJASA-N
MW318.40 g/mol
LogP3.00
Rot. Bonds3

About 4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione

4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 135731227) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
PubChem CID135731227
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(/C=N/n2c([C@H]3CCCO3)n[nH]c2=S)cc(C)c1O
InChIInChI=1S/C15H18N4O2S/c1-9-6-11(7-10(2)13(9)20)8-16-19-14(17-18-15(19)22)12-4-3-5-21-12/h6-8,12,20H,3-5H2,1-2H3,(H,18,22)/b16-8+/t12-/m1/s1
InChIKeyQKQDGXIMTPRKLQ-GGNJANJASA-N
XLogP3.00
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 136874007
3-cyclopropyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135575991
4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 135731296
4-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 110520624
4-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 9155397
4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 135731312
4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 136874005
4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 135731303
4-[(Z)-furan-2-ylmethylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 110520789
4-[[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 23309965
4-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 9397084
4-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 9296232

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione (CID 135731227) is 4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione is Cc1cc(/C=N/n2c([C@H]3CCCO3)n[nH]c2=S)cc(C)c1O.
What is the InChIKey of 4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is QKQDGXIMTPRKLQ-GGNJANJASA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-9-6-11(7-10(2)13(9)20)8-16-19-14(17-18-15(19)22)12-4-3-5-21-12/h6-8,12,20H,3-5H2,1-2H3,(H,18,22)/b16-8+/t12-/m1/s1.
What are the key properties of 4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 318.40 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135731227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).