3-(4-bromo-2,6-difluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione

C14H8BrF2N3S — CID 115391415

IUPAC3-(4-bromo-2,6-difluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESFc1cc(Br)cc(F)c1-c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C14H8BrF2N3S/c15-8-6-10(16)12(11(17)7-8)13-18-19-14(21)20(13)9-4-2-1-3-5-9/h1-7H,(H,19,21)
InChIKeyZKEOOSCDHMGAGY-UHFFFAOYSA-N
MW368.21 g/mol
LogP4.64
Rot. Bonds2

About 3-(4-bromo-2,6-difluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione

3-(4-bromo-2,6-difluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 115391415) has the molecular formula C14H8BrF2N3S and a molecular weight of 368.21 g/mol. Its IUPAC name is 3-(4-bromo-2,6-difluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-bromo-2,6-difluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID115391415
Molecular FormulaC14H8BrF2N3S
Molecular Weight368.21 g/mol
Exact Mass366.96
IUPAC Name3-(4-bromo-2,6-difluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESFc1cc(Br)cc(F)c1-c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C14H8BrF2N3S/c15-8-6-10(16)12(11(17)7-8)13-18-19-14(21)20(13)9-4-2-1-3-5-9/h1-7H,(H,19,21)
InChIKeyZKEOOSCDHMGAGY-UHFFFAOYSA-N
XLogP4.64
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.21
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-bromo-2,6-difluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-benzyl-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 667526
4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
CID 801534
4-(4-methylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 2055391
5-(3-fluorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 670483
5-(4-bromophenyl)-4-(2,4-dimethylphenyl)-4H-1,2,4-triazole-3-thiol
CID 991288
diphenyl-4H-1,2,4-triazole-3-thiol
CID 677540
3-(4-bromophenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 672163
4-Phenyl-5-p-tolyl-4H-[1,2,4]triazole-3-thiol
CID 803041
3,4-bis(4-bromophenyl)-1H-1,2,4-triazole-5-thione
CID 984206
1-[(E)-(2-bromophenyl)methylideneamino]-3-(2-fluorophenyl)thiourea
CID 6901875
1-[(E)-(3-bromophenyl)methylideneamino]-3-(2,4-difluorophenyl)thiourea
CID 6902263
5-(4-bromophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 818329

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,6-difluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-bromo-2,6-difluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 115391415) is 3-(4-bromo-2,6-difluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-bromo-2,6-difluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-bromo-2,6-difluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is Fc1cc(Br)cc(F)c1-c1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-(4-bromo-2,6-difluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZKEOOSCDHMGAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF2N3S/c15-8-6-10(16)12(11(17)7-8)13-18-19-14(21)20(13)9-4-2-1-3-5-9/h1-7H,(H,19,21).
What are the key properties of 3-(4-bromo-2,6-difluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(4-bromo-2,6-difluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 368.21 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,6-difluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115391415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).