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

C6H5BrN4S2 — CID 164647377

IUPAC5-(4-bromo-1,2-thiazol-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(-c2nscc2Br)nc1=S
InChIInChI=1S/C6H5BrN4S2/c1-11-6(12)8-5(9-11)4-3(7)2-13-10-4/h2H,1H3,(H,8,9,12)
InChIKeyYDPIZOAMPBEHOA-UHFFFAOYSA-N
MW277.17 g/mol
LogP2.36
Rot. Bonds1

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

5-(4-bromo-1,2-thiazol-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione (PubChem CID 164647377) has the molecular formula C6H5BrN4S2 and a molecular weight of 277.17 g/mol. Its IUPAC name is 5-(4-bromo-1,2-thiazol-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-bromo-1,2-thiazol-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione
PubChem CID164647377
Molecular FormulaC6H5BrN4S2
Molecular Weight277.17 g/mol
Exact Mass275.91
IUPAC Name5-(4-bromo-1,2-thiazol-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(-c2nscc2Br)nc1=S
InChIInChI=1S/C6H5BrN4S2/c1-11-6(12)8-5(9-11)4-3(7)2-13-10-4/h2H,1H3,(H,8,9,12)
InChIKeyYDPIZOAMPBEHOA-UHFFFAOYSA-N
XLogP2.36
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2-methyl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-bromo-1,2-thiazol-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione (CID 164647377) is 5-(4-bromo-1,2-thiazol-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-bromo-1,2-thiazol-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-bromo-1,2-thiazol-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione is Cn1[nH]c(-c2nscc2Br)nc1=S.
What is the InChIKey of 5-(4-bromo-1,2-thiazol-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione?
The InChIKey is YDPIZOAMPBEHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN4S2/c1-11-6(12)8-5(9-11)4-3(7)2-13-10-4/h2H,1H3,(H,8,9,12).
What are the key properties of 5-(4-bromo-1,2-thiazol-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione?
5-(4-bromo-1,2-thiazol-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione has a molecular weight of 277.17 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-1,2-thiazol-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 164647377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).