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

C8H6BrN3S — CID 820004

IUPAC5-(2-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2ccccc2Br)[nH][nH]1
InChIInChI=1S/C8H6BrN3S/c9-6-4-2-1-3-5(6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
InChIKeySVLYSRWJOIGDAY-UHFFFAOYSA-N
MW256.13 g/mol
LogP2.90
Rot. Bonds1

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

5-(2-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 820004) has the molecular formula C8H6BrN3S and a molecular weight of 256.13 g/mol. Its IUPAC name is 5-(2-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID820004
Molecular FormulaC8H6BrN3S
Molecular Weight256.13 g/mol
Exact Mass254.95
IUPAC Name5-(2-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2ccccc2Br)[nH][nH]1
InChIInChI=1S/C8H6BrN3S/c9-6-4-2-1-3-5(6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
InChIKeySVLYSRWJOIGDAY-UHFFFAOYSA-N
XLogP2.90
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Phenyl-s-triazole-3-thiol
CID 698268
5-(3-bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 676286
5-(4-methylphenyl)-2,3-dihydro-1H-1,2,4-triazole-3-thione
CID 689102
2-(2-Bromophenyl)[1,2,4]triazolo[1,5-c]quinazoline-5-thiol
CID 8073189
5-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 838365
2-Benzyl-5-(2-bromo-phenyl)-2H-[1,2,4]triazole-3-thiol
CID 9950107
5-(4-Fluorophenyl)-1,2-dihydro-3H-1,2,4-triazole-3-thione
CID 838364
5-(4-Bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 853332
4-amino-5-(2-bromophenyl)-4H-1,2,4-triazole-3-thiol
CID 767245
5-(2,4-Difluorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 11858273
5-(3-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 15500287
5-(2,5-Difluorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 43164197

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 820004) is 5-(2-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione is S=c1nc(-c2ccccc2Br)[nH][nH]1.
What is the InChIKey of 5-(2-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is SVLYSRWJOIGDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3S/c9-6-4-2-1-3-5(6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13).
What are the key properties of 5-(2-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(2-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 256.13 g/mol, XLogP of 2.90, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 820004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).