4-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione

C14H14Br2N4OS — CID 6876760

IUPAC4-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESC=CCOc1c(Br)cc(/C=N/n2c(CC)n[nH]c2=S)cc1Br
InChIInChI=1S/C14H14Br2N4OS/c1-3-5-21-13-10(15)6-9(7-11(13)16)8-17-20-12(4-2)18-19-14(20)22/h3,6-8H,1,4-5H2,2H3,(H,19,22)/b17-8+
InChIKeyKNBJCOHPCICVQA-CAOOACKPSA-N
MW446.17 g/mol
LogP4.48
Rot. Bonds6

About 4-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione

4-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 6876760) has the molecular formula C14H14Br2N4OS and a molecular weight of 446.17 g/mol. Its IUPAC name is 4-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID6876760
Molecular FormulaC14H14Br2N4OS
Molecular Weight446.17 g/mol
Exact Mass443.93
IUPAC Name4-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESC=CCOc1c(Br)cc(/C=N/n2c(CC)n[nH]c2=S)cc1Br
InChIInChI=1S/C14H14Br2N4OS/c1-3-5-21-13-10(15)6-9(7-11(13)16)8-17-20-12(4-2)18-19-14(20)22/h3,6-8H,1,4-5H2,2H3,(H,19,22)/b17-8+
InChIKeyKNBJCOHPCICVQA-CAOOACKPSA-N
XLogP4.48
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.17
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N1-(3-methoxypropyl)-2-(3-bromo-4-methoxybenzylidene)hydrazine-1-carbothioamide
CID 9566072
[(E)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 6874299
5-(3-Bromo-4-methoxybenzyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 838913
4-[(5-bromo-2,4-dimethoxybenzylidene)amino]-5-ethyl-4H-1,2,4-triazole-3-thiol
CID 5350562
4-{[(E)-(5-bromo-2-methoxyphenyl)methylidene]amino}-5-(phenoxymethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 6860807
4-[(E)-(4-bromophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6862770
4-{[(E)-(2-bromophenyl)methylidene]amino}-5-(phenoxymethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 6863236
4-(benzyloxy)-3-bromobenzaldehyde N-methylthiosemicarbazone
CID 6875406
4-[(E)-(3-bromophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6887268
4-((3-BR-4-Methoxybenzylidene)amino)-5-(3-ME-phenyl)-4H-1,2,4-triazole-3-thiol
CID 6878404
4-((3-BR-4-Methoxybenzylidene)amino)-5-(3-ethoxy-PH)-4H-1,2,4-triazole-3-thiol
CID 6879542
4-[(1E)-2-(4-butoxyphenyl)-1-azavinyl]-5-ethyl-1,2,4-triazole-3-thiol
CID 6863582

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (CID 6876760) is 4-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is C=CCOc1c(Br)cc(/C=N/n2c(CC)n[nH]c2=S)cc1Br.
What is the InChIKey of 4-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is KNBJCOHPCICVQA-CAOOACKPSA-N. The full InChI is InChI=1S/C14H14Br2N4OS/c1-3-5-21-13-10(15)6-9(7-11(13)16)8-17-20-12(4-2)18-19-14(20)22/h3,6-8H,1,4-5H2,2H3,(H,19,22)/b17-8+.
What are the key properties of 4-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 446.17 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6876760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).