4-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione

C14H16N4O3S — CID 110520624

IUPAC4-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N\n2c(C3CCCO3)n[nH]c2=S)cc1O
InChIInChI=1S/C14H16N4O3S/c1-20-11-5-4-9(7-10(11)19)8-15-18-13(16-17-14(18)22)12-3-2-6-21-12/h4-5,7-8,12,19H,2-3,6H2,1H3,(H,17,22)/b15-8-
InChIKeyGZJGKWNFQQEEPW-NVNXTCNLSA-N
MW320.37 g/mol
LogP2.39
Rot. Bonds4

About 4-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione

4-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 110520624) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 4-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID110520624
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name4-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N\n2c(C3CCCO3)n[nH]c2=S)cc1O
InChIInChI=1S/C14H16N4O3S/c1-20-11-5-4-9(7-10(11)19)8-15-18-13(16-17-14(18)22)12-3-2-6-21-12/h4-5,7-8,12,19H,2-3,6H2,1H3,(H,17,22)/b15-8-
InChIKeyGZJGKWNFQQEEPW-NVNXTCNLSA-N
XLogP2.39
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 135731296
4-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 135731303
4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 135731227
4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 136874005
4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 136874007
3-cyclohexyl-4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5422253
4-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione
CID 9295245
4-[(Z)-furan-2-ylmethylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 110520789
4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 110520653
3-[(4-fluorophenyl)methyl]-4-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520940
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-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 9397084

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione (CID 110520624) is 4-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione is COc1ccc(/C=N\n2c(C3CCCO3)n[nH]c2=S)cc1O.
What is the InChIKey of 4-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GZJGKWNFQQEEPW-NVNXTCNLSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-20-11-5-4-9(7-10(11)19)8-15-18-13(16-17-14(18)22)12-3-2-6-21-12/h4-5,7-8,12,19H,2-3,6H2,1H3,(H,17,22)/b15-8-.
What are the key properties of 4-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 320.37 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110520624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).