4-(bromomethyl)-1-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-2-one

C9H13BrN4OS — CID 168504796

IUPAC4-(bromomethyl)-1-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-2-one
SMILESCSc1nc(N2CC(CBr)CC2=O)nn1C
InChIInChI=1S/C9H13BrN4OS/c1-13-9(16-2)11-8(12-13)14-5-6(4-10)3-7(14)15/h6H,3-5H2,1-2H3
InChIKeyBAZHFWKYCQJVDB-UHFFFAOYSA-N
MW305.20 g/mol
LogP1.28
Rot. Bonds3

About 4-(bromomethyl)-1-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-2-one

4-(bromomethyl)-1-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-2-one (PubChem CID 168504796) has the molecular formula C9H13BrN4OS and a molecular weight of 305.20 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-2-one
PubChem CID168504796
Molecular FormulaC9H13BrN4OS
Molecular Weight305.20 g/mol
Exact Mass304.00
IUPAC Name4-(bromomethyl)-1-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-2-one
SMILESCSc1nc(N2CC(CBr)CC2=O)nn1C
InChIInChI=1S/C9H13BrN4OS/c1-13-9(16-2)11-8(12-13)14-5-6(4-10)3-7(14)15/h6H,3-5H2,1-2H3
InChIKeyBAZHFWKYCQJVDB-UHFFFAOYSA-N
XLogP1.28
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 51.28
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 4-(bromomethyl)-1-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-2-one (CID 168504796) is 4-(bromomethyl)-1-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-2-one is CSc1nc(N2CC(CBr)CC2=O)nn1C.
What is the InChIKey of 4-(bromomethyl)-1-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-2-one?
The InChIKey is BAZHFWKYCQJVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4OS/c1-13-9(16-2)11-8(12-13)14-5-6(4-10)3-7(14)15/h6H,3-5H2,1-2H3.
What are the key properties of 4-(bromomethyl)-1-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-2-one?
4-(bromomethyl)-1-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-2-one has a molecular weight of 305.20 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-2-one is sourced from PubChem (CID 168504796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).