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

C8H4BrN3S — CID 18778688

IUPAC5-(2-bromophenyl)-1,2,4-triazole-3-thione
SMILESS=C1N=NC(c2ccccc2Br)=N1
InChIInChI=1S/C8H4BrN3S/c9-6-4-2-1-3-5(6)7-10-8(13)12-11-7/h1-4H
InChIKeyZBIRYJOJTGHJLT-UHFFFAOYSA-N
MW254.11 g/mol
LogP2.95
Rot. Bonds1

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

5-(2-bromophenyl)-1,2,4-triazole-3-thione (PubChem CID 18778688) has the molecular formula C8H4BrN3S and a molecular weight of 254.11 g/mol. Its IUPAC name is 5-(2-bromophenyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2-bromophenyl)-1,2,4-triazole-3-thione
PubChem CID18778688
Molecular FormulaC8H4BrN3S
Molecular Weight254.11 g/mol
Exact Mass252.93
IUPAC Name5-(2-bromophenyl)-1,2,4-triazole-3-thione
SMILESS=C1N=NC(c2ccccc2Br)=N1
InChIInChI=1S/C8H4BrN3S/c9-6-4-2-1-3-5(6)7-10-8(13)12-11-7/h1-4H
InChIKeyZBIRYJOJTGHJLT-UHFFFAOYSA-N
XLogP2.95
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.11
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-5,5-dimethyldibenzothiophene
CID 139447500
1-bromo-2-(2-bromophenyl)-3-chlorobenzene
CID 67154117
3-(2-bromophenyl)fluoranthene
CID 58390376
1-(2-bromophenyl)triphenylene
CID 134258474
(NE)-N-(1-bromofluoren-9-ylidene)hydroxylamine
CID 5381853
1-bromo-2-(2-bromophenyl)-3-tert-butylbenzene
CID 19867481
2-bromo-1-(2-bromophenyl)-3-chlorobenzene
CID 175669907
1-bromo-2-chloro-3-phenylbenzene
CID 14452537
[2-(2-bromophenyl)phenyl]boronic acid
CID 130113640
1-bromo-3-fluoro-2-(2-fluorophenyl)benzene
CID 125457696
2-(2-bromophenyl)-1H-pyrrole
CID 57266902
sodium 2-bromophenolate
CID 20610457

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenyl)-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2-bromophenyl)-1,2,4-triazole-3-thione (CID 18778688) is 5-(2-bromophenyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2-bromophenyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2-bromophenyl)-1,2,4-triazole-3-thione is S=C1N=NC(c2ccccc2Br)=N1.
What is the InChIKey of 5-(2-bromophenyl)-1,2,4-triazole-3-thione?
The InChIKey is ZBIRYJOJTGHJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrN3S/c9-6-4-2-1-3-5(6)7-10-8(13)12-11-7/h1-4H.
What are the key properties of 5-(2-bromophenyl)-1,2,4-triazole-3-thione?
5-(2-bromophenyl)-1,2,4-triazole-3-thione has a molecular weight of 254.11 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 18778688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).