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

C14H15BrN4O3S — CID 136874005

IUPAC4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(Br)cc(/C=N\n2c(C3CCCO3)n[nH]c2=S)c1O
InChIInChI=1S/C14H15BrN4O3S/c1-21-11-6-9(15)5-8(12(11)20)7-16-19-13(17-18-14(19)23)10-3-2-4-22-10/h5-7,10,20H,2-4H2,1H3,(H,18,23)/b16-7-
InChIKeyKPRPUCNLVFFIKD-APSNUPSMSA-N
MW399.27 g/mol
LogP3.15
Rot. Bonds4

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

4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 136874005) has the molecular formula C14H15BrN4O3S and a molecular weight of 399.27 g/mol. Its IUPAC name is 4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID136874005
Molecular FormulaC14H15BrN4O3S
Molecular Weight399.27 g/mol
Exact Mass398.00
IUPAC Name4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(Br)cc(/C=N\n2c(C3CCCO3)n[nH]c2=S)c1O
InChIInChI=1S/C14H15BrN4O3S/c1-21-11-6-9(15)5-8(12(11)20)7-16-19-13(17-18-14(19)23)10-3-2-4-22-10/h5-7,10,20H,2-4H2,1H3,(H,18,23)/b16-7-
InChIKeyKPRPUCNLVFFIKD-APSNUPSMSA-N
XLogP3.15
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 110520624
4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-[(2R)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 135731227
4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 136874007
4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 136926248
4-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 1391287
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)-furan-2-ylmethylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 110520789
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
4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135841855

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione (CID 136874005) is 4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione is COc1cc(Br)cc(/C=N\n2c(C3CCCO3)n[nH]c2=S)c1O.
What is the InChIKey of 4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KPRPUCNLVFFIKD-APSNUPSMSA-N. The full InChI is InChI=1S/C14H15BrN4O3S/c1-21-11-6-9(15)5-8(12(11)20)7-16-19-13(17-18-14(19)23)10-3-2-4-22-10/h5-7,10,20H,2-4H2,1H3,(H,18,23)/b16-7-.
What are the key properties of 4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 399.27 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136874005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).