4-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione

C18H17BrN4O2S — CID 110521279

IUPAC4-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(/C=N\n2c(COc3ccccc3)n[nH]c2=S)cc1Br
InChIInChI=1S/C18H17BrN4O2S/c1-2-24-16-9-8-13(10-15(16)19)11-20-23-17(21-22-18(23)26)12-25-14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H,22,26)/b20-11-
InChIKeyPUCMGVXWFAURHV-JAIQZWGSSA-N
MW433.33 g/mol
LogP4.56
Rot. Bonds7

About 4-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione

4-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 110521279) has the molecular formula C18H17BrN4O2S and a molecular weight of 433.33 g/mol. Its IUPAC name is 4-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID110521279
Molecular FormulaC18H17BrN4O2S
Molecular Weight433.33 g/mol
Exact Mass432.03
IUPAC Name4-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(/C=N\n2c(COc3ccccc3)n[nH]c2=S)cc1Br
InChIInChI=1S/C18H17BrN4O2S/c1-2-24-16-9-8-13(10-15(16)19)11-20-23-17(21-22-18(23)26)12-25-14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H,22,26)/b20-11-
InChIKeyPUCMGVXWFAURHV-JAIQZWGSSA-N
XLogP4.56
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-ethylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 940388
4-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110520991
4-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110520001
4-[(2-bromophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1389532
4-[(E)-(4-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6870063
4-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1417031
3-[(4-chlorophenoxy)methyl]-4-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465587
4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110519245
3-benzyl-4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520142
4-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110519938
4-[(2-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 939942
4-[(4-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1322731

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (CID 110521279) is 4-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is CCOc1ccc(/C=N\n2c(COc3ccccc3)n[nH]c2=S)cc1Br.
What is the InChIKey of 4-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PUCMGVXWFAURHV-JAIQZWGSSA-N. The full InChI is InChI=1S/C18H17BrN4O2S/c1-2-24-16-9-8-13(10-15(16)19)11-20-23-17(21-22-18(23)26)12-25-14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H,22,26)/b20-11-.
What are the key properties of 4-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 433.33 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110521279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).