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

C8H6BrN3S — CID 853332

IUPAC5-(4-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2ccc(Br)cc2)[nH][nH]1
InChIInChI=1S/C8H6BrN3S/c9-6-3-1-5(2-4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
InChIKeyXWHAVZKPVJXNCK-UHFFFAOYSA-N
MW256.13 g/mol
LogP2.90
Rot. Bonds1

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

5-(4-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 853332) has the molecular formula C8H6BrN3S and a molecular weight of 256.13 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID853332
Molecular FormulaC8H6BrN3S
Molecular Weight256.13 g/mol
Exact Mass254.95
IUPAC Name5-(4-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2ccc(Br)cc2)[nH][nH]1
InChIInChI=1S/C8H6BrN3S/c9-6-3-1-5(2-4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
InChIKeyXWHAVZKPVJXNCK-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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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 853332) is 5-(4-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione is S=c1nc(-c2ccc(Br)cc2)[nH][nH]1.
What is the InChIKey of 5-(4-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is XWHAVZKPVJXNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3S/c9-6-3-1-5(2-4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13).
What are the key properties of 5-(4-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(4-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-(4-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 853332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).