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

C5H4BrN5S2 — CID 164647475

IUPAC4-amino-3-(4-bromo-1,2-thiazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2nscc2Br)n[nH]c1=S
InChIInChI=1S/C5H4BrN5S2/c6-2-1-13-10-3(2)4-8-9-5(12)11(4)7/h1H,7H2,(H,9,12)
InChIKeyMEVIGGBLRABKAL-UHFFFAOYSA-N
MW278.16 g/mol
LogP1.54
Rot. Bonds1

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

4-amino-3-(4-bromo-1,2-thiazol-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 164647475) has the molecular formula C5H4BrN5S2 and a molecular weight of 278.16 g/mol. Its IUPAC name is 4-amino-3-(4-bromo-1,2-thiazol-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(4-bromo-1,2-thiazol-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID164647475
Molecular FormulaC5H4BrN5S2
Molecular Weight278.16 g/mol
Exact Mass276.91
IUPAC Name4-amino-3-(4-bromo-1,2-thiazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2nscc2Br)n[nH]c1=S
InChIInChI=1S/C5H4BrN5S2/c6-2-1-13-10-3(2)4-8-9-5(12)11(4)7/h1H,7H2,(H,9,12)
InChIKeyMEVIGGBLRABKAL-UHFFFAOYSA-N
XLogP1.54
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-amino-3-(4-bromo-1,2-thiazol-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(4-bromo-1,2-thiazol-3-yl)-1H-1,2,4-triazole-5-thione (CID 164647475) is 4-amino-3-(4-bromo-1,2-thiazol-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(4-bromo-1,2-thiazol-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(4-bromo-1,2-thiazol-3-yl)-1H-1,2,4-triazole-5-thione is Nn1c(-c2nscc2Br)n[nH]c1=S.
What is the InChIKey of 4-amino-3-(4-bromo-1,2-thiazol-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MEVIGGBLRABKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrN5S2/c6-2-1-13-10-3(2)4-8-9-5(12)11(4)7/h1H,7H2,(H,9,12).
What are the key properties of 4-amino-3-(4-bromo-1,2-thiazol-3-yl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(4-bromo-1,2-thiazol-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 278.16 g/mol, XLogP of 1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-bromo-1,2-thiazol-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 164647475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).