1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-4-propan-2-ylpyrrolidin-2-one

C10H15BrN4O3S — CID 106468195

IUPAC1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(S(=O)(=O)c2c(Br)nnn2C)C1
InChIInChI=1S/C10H15BrN4O3S/c1-6(2)7-4-8(16)15(5-7)19(17,18)10-9(11)12-13-14(10)3/h6-7H,4-5H2,1-3H3
InChIKeyUAQLALZTQJEFPK-UHFFFAOYSA-N
MW351.23 g/mol
LogP0.77
Rot. Bonds3

About 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-4-propan-2-ylpyrrolidin-2-one

1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-4-propan-2-ylpyrrolidin-2-one (PubChem CID 106468195) has the molecular formula C10H15BrN4O3S and a molecular weight of 351.23 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-4-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-4-propan-2-ylpyrrolidin-2-one
PubChem CID106468195
Molecular FormulaC10H15BrN4O3S
Molecular Weight351.23 g/mol
Exact Mass350.00
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(S(=O)(=O)c2c(Br)nnn2C)C1
InChIInChI=1S/C10H15BrN4O3S/c1-6(2)7-4-8(16)15(5-7)19(17,18)10-9(11)12-13-14(10)3/h6-7H,4-5H2,1-3H3
InChIKeyUAQLALZTQJEFPK-UHFFFAOYSA-N
XLogP0.77
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-4-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-4-propan-2-ylpyrrolidin-2-one (CID 106468195) is 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-4-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-4-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-4-propan-2-ylpyrrolidin-2-one is CC(C)C1CC(=O)N(S(=O)(=O)c2c(Br)nnn2C)C1.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-4-propan-2-ylpyrrolidin-2-one?
The InChIKey is UAQLALZTQJEFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN4O3S/c1-6(2)7-4-8(16)15(5-7)19(17,18)10-9(11)12-13-14(10)3/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-4-propan-2-ylpyrrolidin-2-one?
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-4-propan-2-ylpyrrolidin-2-one has a molecular weight of 351.23 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-4-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 106468195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).