2-(5-bromo-3-methyltriazol-4-yl)-5-iodo-1,3,4-thiadiazole

C5H3BrIN5S — CID 130597597

IUPAC2-(5-bromo-3-methyltriazol-4-yl)-5-iodo-1,3,4-thiadiazole
SMILESCn1nnc(Br)c1-c1nnc(I)s1
InChIInChI=1S/C5H3BrIN5S/c1-12-2(3(6)8-11-12)4-9-10-5(7)13-4/h1H3
InChIKeyKWKGXEWTOAKPID-UHFFFAOYSA-N
MW371.99 g/mol
LogP1.70
Rot. Bonds1

About 2-(5-bromo-3-methyltriazol-4-yl)-5-iodo-1,3,4-thiadiazole

2-(5-bromo-3-methyltriazol-4-yl)-5-iodo-1,3,4-thiadiazole (PubChem CID 130597597) has the molecular formula C5H3BrIN5S and a molecular weight of 371.99 g/mol. Its IUPAC name is 2-(5-bromo-3-methyltriazol-4-yl)-5-iodo-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(5-bromo-3-methyltriazol-4-yl)-5-iodo-1,3,4-thiadiazole
PubChem CID130597597
Molecular FormulaC5H3BrIN5S
Molecular Weight371.99 g/mol
Exact Mass370.83
IUPAC Name2-(5-bromo-3-methyltriazol-4-yl)-5-iodo-1,3,4-thiadiazole
SMILESCn1nnc(Br)c1-c1nnc(I)s1
InChIInChI=1S/C5H3BrIN5S/c1-12-2(3(6)8-11-12)4-9-10-5(7)13-4/h1H3
InChIKeyKWKGXEWTOAKPID-UHFFFAOYSA-N
XLogP1.70
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.99
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-methyltriazol-4-yl)-5-iodo-1,3,4-thiadiazole?
The IUPAC name of 2-(5-bromo-3-methyltriazol-4-yl)-5-iodo-1,3,4-thiadiazole (CID 130597597) is 2-(5-bromo-3-methyltriazol-4-yl)-5-iodo-1,3,4-thiadiazole.
What is the SMILES notation for 2-(5-bromo-3-methyltriazol-4-yl)-5-iodo-1,3,4-thiadiazole?
The canonical SMILES for 2-(5-bromo-3-methyltriazol-4-yl)-5-iodo-1,3,4-thiadiazole is Cn1nnc(Br)c1-c1nnc(I)s1.
What is the InChIKey of 2-(5-bromo-3-methyltriazol-4-yl)-5-iodo-1,3,4-thiadiazole?
The InChIKey is KWKGXEWTOAKPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrIN5S/c1-12-2(3(6)8-11-12)4-9-10-5(7)13-4/h1H3.
What are the key properties of 2-(5-bromo-3-methyltriazol-4-yl)-5-iodo-1,3,4-thiadiazole?
2-(5-bromo-3-methyltriazol-4-yl)-5-iodo-1,3,4-thiadiazole has a molecular weight of 371.99 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-methyltriazol-4-yl)-5-iodo-1,3,4-thiadiazole is sourced from PubChem (CID 130597597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).