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

C15H12BrN3S2 — CID 15517123

IUPAC3-[(4-bromophenyl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CSc2ccc(Br)cc2)n1-c1ccccc1
InChIInChI=1S/C15H12BrN3S2/c16-11-6-8-13(9-7-11)21-10-14-17-18-15(20)19(14)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,20)
InChIKeyJPUWKNNOZRZVNK-UHFFFAOYSA-N
MW378.32 g/mol
LogP4.98
Rot. Bonds4

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

3-[(4-bromophenyl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 15517123) has the molecular formula C15H12BrN3S2 and a molecular weight of 378.32 g/mol. Its IUPAC name is 3-[(4-bromophenyl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-bromophenyl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID15517123
Molecular FormulaC15H12BrN3S2
Molecular Weight378.32 g/mol
Exact Mass376.97
IUPAC Name3-[(4-bromophenyl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CSc2ccc(Br)cc2)n1-c1ccccc1
InChIInChI=1S/C15H12BrN3S2/c16-11-6-8-13(9-7-11)21-10-14-17-18-15(20)19(14)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,20)
InChIKeyJPUWKNNOZRZVNK-UHFFFAOYSA-N
XLogP4.98
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Bromophenyl)-5-(thien-2-yl)-1,2,4-triazol-3-thione
CID 29074119
5-(4-Bromo-5-(methylthio)thiophen-2-yl)-4-phenyl-4h-1,2,4-triazole-3-thiol
CID 172432426
4-(4-bromo-2-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 29073907
4-(2-bromo-4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 29074137
4-(4-bromo-3-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 65435985
4-(3-bromo-4-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 104779872
4-(2-bromo-5-fluorophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 107636723
4-phenyl-5-[(phenylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl hydrosulfide
CID 7289692
5-{[(4-bromobenzyl)sulfinyl]methyl}-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 1483508
3-(benzylsulfanylmethyl)-4-(4-bromophenyl)-1H-1,2,4-triazole-5-thione
CID 4468449
3-[[(S)-(4-bromophenyl)methylsulfinyl]methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 40561570
3-[[(R)-(4-bromophenyl)methylsulfinyl]methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 40561572

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-bromophenyl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 15517123) is 3-[(4-bromophenyl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-bromophenyl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-bromophenyl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(CSc2ccc(Br)cc2)n1-c1ccccc1.
What is the InChIKey of 3-[(4-bromophenyl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JPUWKNNOZRZVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3S2/c16-11-6-8-13(9-7-11)21-10-14-17-18-15(20)19(14)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,20).
What are the key properties of 3-[(4-bromophenyl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(4-bromophenyl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 378.32 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 15517123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).