5-(4-bromo-1,2-thiazol-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione

C5H3BrN4S2 — CID 164647376

IUPAC5-(4-bromo-1,2-thiazol-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2nscc2Br)[nH][nH]1
InChIInChI=1S/C5H3BrN4S2/c6-2-1-12-10-3(2)4-7-5(11)9-8-4/h1H,(H2,7,8,9,11)
InChIKeyKMROORLZJOKFNV-UHFFFAOYSA-N
MW263.15 g/mol
LogP2.35
Rot. Bonds1

About 5-(4-bromo-1,2-thiazol-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(4-bromo-1,2-thiazol-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 164647376) has the molecular formula C5H3BrN4S2 and a molecular weight of 263.15 g/mol. Its IUPAC name is 5-(4-bromo-1,2-thiazol-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-bromo-1,2-thiazol-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID164647376
Molecular FormulaC5H3BrN4S2
Molecular Weight263.15 g/mol
Exact Mass261.90
IUPAC Name5-(4-bromo-1,2-thiazol-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2nscc2Br)[nH][nH]1
InChIInChI=1S/C5H3BrN4S2/c6-2-1-12-10-3(2)4-7-5(11)9-8-4/h1H,(H2,7,8,9,11)
InChIKeyKMROORLZJOKFNV-UHFFFAOYSA-N
XLogP2.35
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.15
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-bromo-1,2-thiazol-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-bromo-1,2-thiazol-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 164647376) is 5-(4-bromo-1,2-thiazol-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-bromo-1,2-thiazol-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-bromo-1,2-thiazol-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione is S=c1nc(-c2nscc2Br)[nH][nH]1.
What is the InChIKey of 5-(4-bromo-1,2-thiazol-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is KMROORLZJOKFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrN4S2/c6-2-1-12-10-3(2)4-7-5(11)9-8-4/h1H,(H2,7,8,9,11).
What are the key properties of 5-(4-bromo-1,2-thiazol-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(4-bromo-1,2-thiazol-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 263.15 g/mol, XLogP of 2.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-1,2-thiazol-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 164647376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).