4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione

C17H15BrN4O3S — CID 135495592

IUPAC4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc(Br)c1O
InChIInChI=1S/C17H15BrN4O3S/c1-24-14-8-11(7-13(18)16(14)23)9-19-22-15(20-21-17(22)26)10-25-12-5-3-2-4-6-12/h2-9,23H,10H2,1H3,(H,21,26)/b19-9+
InChIKeyVANNOQIAVNYVHP-DJKKODMXSA-N
MW435.30 g/mol
LogP3.88
Rot. Bonds6

About 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione

4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135495592) has the molecular formula C17H15BrN4O3S and a molecular weight of 435.30 g/mol. Its IUPAC name is 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID135495592
Molecular FormulaC17H15BrN4O3S
Molecular Weight435.30 g/mol
Exact Mass434.00
IUPAC Name4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc(Br)c1O
InChIInChI=1S/C17H15BrN4O3S/c1-24-14-8-11(7-13(18)16(14)23)9-19-22-15(20-21-17(22)26)10-25-12-5-3-2-4-6-12/h2-9,23H,10H2,1H3,(H,21,26)/b19-9+
InChIKeyVANNOQIAVNYVHP-DJKKODMXSA-N
XLogP3.88
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (CID 135495592) is 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is COc1cc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc(Br)c1O.
What is the InChIKey of 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is VANNOQIAVNYVHP-DJKKODMXSA-N. The full InChI is InChI=1S/C17H15BrN4O3S/c1-24-14-8-11(7-13(18)16(14)23)9-19-22-15(20-21-17(22)26)10-25-12-5-3-2-4-6-12/h2-9,23H,10H2,1H3,(H,21,26)/b19-9+.
What are the key properties of 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 435.30 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135495592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).