6-(bromomethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one

C7H8BrN3OS — CID 43845275

IUPAC6-(bromomethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1nnc2n(c1=O)C(CBr)CS2
InChIInChI=1S/C7H8BrN3OS/c1-4-6(12)11-5(2-8)3-13-7(11)10-9-4/h5H,2-3H2,1H3
InChIKeyVZGQPTGYVZUQND-UHFFFAOYSA-N
MW262.13 g/mol
LogP0.99
Rot. Bonds1

About 6-(bromomethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one

6-(bromomethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 43845275) has the molecular formula C7H8BrN3OS and a molecular weight of 262.13 g/mol. Its IUPAC name is 6-(bromomethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name6-(bromomethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID43845275
Molecular FormulaC7H8BrN3OS
Molecular Weight262.13 g/mol
Exact Mass260.96
IUPAC Name6-(bromomethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1nnc2n(c1=O)C(CBr)CS2
InChIInChI=1S/C7H8BrN3OS/c1-4-6(12)11-5(2-8)3-13-7(11)10-9-4/h5H,2-3H2,1H3
InChIKeyVZGQPTGYVZUQND-UHFFFAOYSA-N
XLogP0.99
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.13
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 6-(bromomethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one (CID 43845275) is 6-(bromomethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 6-(bromomethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 6-(bromomethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one is Cc1nnc2n(c1=O)C(CBr)CS2.
What is the InChIKey of 6-(bromomethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is VZGQPTGYVZUQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN3OS/c1-4-6(12)11-5(2-8)3-13-7(11)10-9-4/h5H,2-3H2,1H3.
What are the key properties of 6-(bromomethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one?
6-(bromomethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 262.13 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-3-methyl-6,7-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 43845275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).