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

C18H17BrN4O2S — CID 6879542

IUPAC4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OC)c(Br)c2)c1
InChIInChI=1S/C18H17BrN4O2S/c1-3-25-14-6-4-5-13(10-14)17-21-22-18(26)23(17)20-11-12-7-8-16(24-2)15(19)9-12/h4-11H,3H2,1-2H3,(H,22,26)/b20-11+
InChIKeyFSZIUAMUSVZXLB-RGVLZGJSSA-N
MW433.33 g/mol
LogP4.66
Rot. Bonds6

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

4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6879542) has the molecular formula C18H17BrN4O2S and a molecular weight of 433.33 g/mol. Its IUPAC name is 4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6879542
Molecular FormulaC18H17BrN4O2S
Molecular Weight433.33 g/mol
Exact Mass432.03
IUPAC Name4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OC)c(Br)c2)c1
InChIInChI=1S/C18H17BrN4O2S/c1-3-25-14-6-4-5-13(10-14)17-21-22-18(26)23(17)20-11-12-7-8-16(24-2)15(19)9-12/h4-11H,3H2,1-2H3,(H,22,26)/b20-11+
InChIKeyFSZIUAMUSVZXLB-RGVLZGJSSA-N
XLogP4.66
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 54.66
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-methoxybenzylidene)amino]-5-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 6858369
4-{[4-(allyloxy)-3-bromo-5-ethoxybenzyl]amino}-5-methyl-4H-1,2,4-triazol-3-ylhydrosulfide
CID 3439457
4-[(4-Ethoxy-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858723
4-({3-bromo-4-[(4-fluorobenzyl)oxy]-5-methoxybenzyl}amino)-5-methyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 1017084
4-{[4-(allyloxy)-3,5-dibromobenzylidene]amino}-5-ethyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 6876760
4-[(5-Bromo-2-methoxy-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 9559756
4-{[4-(allyloxy)-3-bromo-5-methoxybenzyl]amino}-5-methyl-4H-1,2,4-triazol-3-ylhydrosulfide
CID 2215689
4-(((3-(3-Ethoxy-PH)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)ME)-1,2-benzenediol
CID 135651108
4-(Benzylideneamino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 6879607
4-(Benzylideneamino)-5-(3-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 6880501
4-[(2-Ethoxybenzylidene)amino]-5-phenyl-4h-1,2,4-triazole-3-thiol
CID 5350866
4-(benzyloxy)-3-bromobenzaldehyde N-methylthiosemicarbazone
CID 6875406

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 6879542) is 4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OC)c(Br)c2)c1.
What is the InChIKey of 4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is FSZIUAMUSVZXLB-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H17BrN4O2S/c1-3-25-14-6-4-5-13(10-14)17-21-22-18(26)23(17)20-11-12-7-8-16(24-2)15(19)9-12/h4-11H,3H2,1-2H3,(H,22,26)/b20-11+.
What are the key properties of 4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 433.33 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6879542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).