2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone

C8H12BrN5O — CID 103098639

IUPAC2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone
SMILESNc1nc(Br)n(CC(=O)N2CCCC2)n1
InChIInChI=1S/C8H12BrN5O/c9-7-11-8(10)12-14(7)5-6(15)13-3-1-2-4-13/h1-5H2,(H2,10,12)
InChIKeyOXLYZQNPRRVBMS-UHFFFAOYSA-N
MW274.12 g/mol
LogP0.25
Rot. Bonds2

About 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone

2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone (PubChem CID 103098639) has the molecular formula C8H12BrN5O and a molecular weight of 274.12 g/mol. Its IUPAC name is 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone
PubChem CID103098639
Molecular FormulaC8H12BrN5O
Molecular Weight274.12 g/mol
Exact Mass273.02
IUPAC Name2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone
SMILESNc1nc(Br)n(CC(=O)N2CCCC2)n1
InChIInChI=1S/C8H12BrN5O/c9-7-11-8(10)12-14(7)5-6(15)13-3-1-2-4-13/h1-5H2,(H2,10,12)
InChIKeyOXLYZQNPRRVBMS-UHFFFAOYSA-N
XLogP0.25
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone (CID 103098639) is 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone is Nc1nc(Br)n(CC(=O)N2CCCC2)n1.
What is the InChIKey of 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone?
The InChIKey is OXLYZQNPRRVBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN5O/c9-7-11-8(10)12-14(7)5-6(15)13-3-1-2-4-13/h1-5H2,(H2,10,12).
What are the key properties of 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone?
2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone has a molecular weight of 274.12 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 103098639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).