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

C16H14BrN3OS2 — CID 1483508

IUPAC3-[(4-bromophenyl)methylsulfinylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESO=S(Cc1ccc(Br)cc1)Cc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C16H14BrN3OS2/c17-13-8-6-12(7-9-13)10-23(21)11-15-18-19-16(22)20(15)14-4-2-1-3-5-14/h1-9H,10-11H2,(H,19,22)
InChIKeySIWPASYJINYKFM-UHFFFAOYSA-N
MW408.35 g/mol
LogP4.14
Rot. Bonds5

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

3-[(4-bromophenyl)methylsulfinylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 1483508) has the molecular formula C16H14BrN3OS2 and a molecular weight of 408.35 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfinylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfinylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID1483508
Molecular FormulaC16H14BrN3OS2
Molecular Weight408.35 g/mol
Exact Mass406.98
IUPAC Name3-[(4-bromophenyl)methylsulfinylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESO=S(Cc1ccc(Br)cc1)Cc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C16H14BrN3OS2/c17-13-8-6-12(7-9-13)10-23(21)11-15-18-19-16(22)20(15)14-4-2-1-3-5-14/h1-9H,10-11H2,(H,19,22)
InChIKeySIWPASYJINYKFM-UHFFFAOYSA-N
XLogP4.14
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 54.14
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

3-(4-bromophenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 672163
4-phenyl-3-[2-(phenylmethylthio)ethyl]-1H-1,2,4-triazole-5-thione
CID 2243106
3,4-bis(4-bromophenyl)-1H-1,2,4-triazole-5-thione
CID 984206
5-(4-bromophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 818329
3-[(4-bromophenyl)sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 15517123
3-(benzylsulfanylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 4468678
4-(2,4-Difluorophenyl)-5-[(phenylmethylthio)methyl]-1,2,4-triazole-3-thiol
CID 4468684
5-{[(2-fluorobenzyl)sulfanyl]methyl}-4-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 17311063
4-(4-bromophenyl)-5-{[(2-chloro-4-fluorobenzyl)sulfanyl]methyl}-4H-1,2,4-triazole-3-thiol
CID 17373793
5-{[(4-fluorobenzyl)sulfanyl]methyl}-4-(3-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 17374110
5-{[(4-fluorobenzyl)sulfanyl]methyl}-4-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 17374119
3-(4-bromo-2,6-difluorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391415

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfinylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-bromophenyl)methylsulfinylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 1483508) is 3-[(4-bromophenyl)methylsulfinylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfinylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfinylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione is O=S(Cc1ccc(Br)cc1)Cc1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfinylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is SIWPASYJINYKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3OS2/c17-13-8-6-12(7-9-13)10-23(21)11-15-18-19-16(22)20(15)14-4-2-1-3-5-14/h1-9H,10-11H2,(H,19,22).
What are the key properties of 3-[(4-bromophenyl)methylsulfinylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(4-bromophenyl)methylsulfinylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 408.35 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylsulfinylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1483508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).