4-[(Z)-(4-bromophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione

C10H6BrF3N4S — CID 5436450

IUPAC4-[(Z)-(4-bromophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1n[nH]c(=S)n1/N=C\c1ccc(Br)cc1
InChIInChI=1S/C10H6BrF3N4S/c11-7-3-1-6(2-4-7)5-15-18-8(10(12,13)14)16-17-9(18)19/h1-5H,(H,17,19)/b15-5-
InChIKeyMITIYKJRGYHLCO-WCSRMQSCSA-N
MW351.15 g/mol
LogP3.60
Rot. Bonds2

About 4-[(Z)-(4-bromophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione

4-[(Z)-(4-bromophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 5436450) has the molecular formula C10H6BrF3N4S and a molecular weight of 351.15 g/mol. Its IUPAC name is 4-[(Z)-(4-bromophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(4-bromophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
PubChem CID5436450
Molecular FormulaC10H6BrF3N4S
Molecular Weight351.15 g/mol
Exact Mass349.94
IUPAC Name4-[(Z)-(4-bromophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1n[nH]c(=S)n1/N=C\c1ccc(Br)cc1
InChIInChI=1S/C10H6BrF3N4S/c11-7-3-1-6(2-4-7)5-15-18-8(10(12,13)14)16-17-9(18)19/h1-5H,(H,17,19)/b15-5-
InChIKeyMITIYKJRGYHLCO-WCSRMQSCSA-N
XLogP3.60
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.15
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(Z)-(4-chlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 5395901
4-[(4-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 1274952
4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 45145412
4-[(3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 882234
4-[(E)-(4-bromophenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6864486
4-[(Z)-(2,3,6-trichlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 110521463
4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 136874113
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 1308286
3-tert-butyl-4-[(Z)-(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411814
4-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 110521415
4-[(Z)-(4-bromophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6404031
4-[(E)-(4-bromophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110337075

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-bromophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(4-bromophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (CID 5436450) is 4-[(Z)-(4-bromophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(4-bromophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(4-bromophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is FC(F)(F)c1n[nH]c(=S)n1/N=C\c1ccc(Br)cc1.
What is the InChIKey of 4-[(Z)-(4-bromophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MITIYKJRGYHLCO-WCSRMQSCSA-N. The full InChI is InChI=1S/C10H6BrF3N4S/c11-7-3-1-6(2-4-7)5-15-18-8(10(12,13)14)16-17-9(18)19/h1-5H,(H,17,19)/b15-5-.
What are the key properties of 4-[(Z)-(4-bromophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(4-bromophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 351.15 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-bromophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5436450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).