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

C11H8BrF3N4O2S — CID 1308286

IUPAC4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(C=Nn2c(C(F)(F)F)n[nH]c2=S)cc(Br)c1O
InChIInChI=1S/C11H8BrF3N4O2S/c1-21-7-3-5(2-6(12)8(7)20)4-16-19-9(11(13,14)15)17-18-10(19)22/h2-4,20H,1H3,(H,18,22)
InChIKeyQGCJOGZZTICXPQ-UHFFFAOYSA-N
MW397.18 g/mol
LogP3.32
Rot. Bonds3

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

4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 1308286) has the molecular formula C11H8BrF3N4O2S and a molecular weight of 397.18 g/mol. Its IUPAC name is 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
PubChem CID1308286
Molecular FormulaC11H8BrF3N4O2S
Molecular Weight397.18 g/mol
Exact Mass395.95
IUPAC Name4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(C=Nn2c(C(F)(F)F)n[nH]c2=S)cc(Br)c1O
InChIInChI=1S/C11H8BrF3N4O2S/c1-21-7-3-5(2-6(12)8(7)20)4-16-19-9(11(13,14)15)17-18-10(19)22/h2-4,20H,1H3,(H,18,22)
InChIKeyQGCJOGZZTICXPQ-UHFFFAOYSA-N
XLogP3.32
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.18
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

4-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 135576037
4-[(3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 882234
4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135605818
4-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 136674302
4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 136874113
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)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 135617953
4-[(Z)-(4-bromophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 5436450
4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 45145412
methyl 5-[[2,6-dimethoxy-4-[(E)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 17021535
methyl 5-[[2,6-dimethoxy-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 6314006
3-(4-tert-butylphenyl)-4-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136757766

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (CID 1308286) is 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is COc1cc(C=Nn2c(C(F)(F)F)n[nH]c2=S)cc(Br)c1O.
What is the InChIKey of 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QGCJOGZZTICXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N4O2S/c1-21-7-3-5(2-6(12)8(7)20)4-16-19-9(11(13,14)15)17-18-10(19)22/h2-4,20H,1H3,(H,18,22).
What are the key properties of 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 397.18 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1308286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).