3-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione

C14H10BrN3S — CID 818329

IUPAC3-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc(Br)cc2)n1-c1ccccc1
InChIInChI=1S/C14H10BrN3S/c15-11-8-6-10(7-9-11)13-16-17-14(19)18(13)12-4-2-1-3-5-12/h1-9H,(H,17,19)
InChIKeyVPTPLVZQLRTFJZ-UHFFFAOYSA-N
MW332.23 g/mol
LogP4.36
Rot. Bonds2

About 3-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione

3-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 818329) has the molecular formula C14H10BrN3S and a molecular weight of 332.23 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID818329
Molecular FormulaC14H10BrN3S
Molecular Weight332.23 g/mol
Exact Mass330.98
IUPAC Name3-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc(Br)cc2)n1-c1ccccc1
InChIInChI=1S/C14H10BrN3S/c15-11-8-6-10(7-9-11)13-16-17-14(19)18(13)12-4-2-1-3-5-12/h1-9H,(H,17,19)
InChIKeyVPTPLVZQLRTFJZ-UHFFFAOYSA-N
XLogP4.36
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-benzyl-5-(4-bromophenyl)-4H-1,2,4-triazole-3-thiol
CID 889603
5-benzyl-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 951880
5-benzyl-4-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 969256
3-(2-bromophenyl)-4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6883827
4-Phenyl-5-p-tolyl-4H-[1,2,4]triazole-3-thiol
CID 803041

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 818329) is 3-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccc(Br)cc2)n1-c1ccccc1.
What is the InChIKey of 3-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VPTPLVZQLRTFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3S/c15-11-8-6-10(7-9-11)13-16-17-14(19)18(13)12-4-2-1-3-5-12/h1-9H,(H,17,19).
What are the key properties of 3-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 332.23 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 818329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).