3-bromo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one

C11H13BrN4O — CID 114761244

IUPAC3-bromo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one
SMILESCC(C)n1ncnc1Cn1cccc(Br)c1=O
InChIInChI=1S/C11H13BrN4O/c1-8(2)16-10(13-7-14-16)6-15-5-3-4-9(12)11(15)17/h3-5,7-8H,6H2,1-2H3
InChIKeyBANVZKWWZQSGDB-UHFFFAOYSA-N
MW297.16 g/mol
LogP1.83
Rot. Bonds3

About 3-bromo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one

3-bromo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one (PubChem CID 114761244) has the molecular formula C11H13BrN4O and a molecular weight of 297.16 g/mol. Its IUPAC name is 3-bromo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one
PubChem CID114761244
Molecular FormulaC11H13BrN4O
Molecular Weight297.16 g/mol
Exact Mass296.03
IUPAC Name3-bromo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one
SMILESCC(C)n1ncnc1Cn1cccc(Br)c1=O
InChIInChI=1S/C11H13BrN4O/c1-8(2)16-10(13-7-14-16)6-15-5-3-4-9(12)11(15)17/h3-5,7-8H,6H2,1-2H3
InChIKeyBANVZKWWZQSGDB-UHFFFAOYSA-N
XLogP1.83
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.16
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one?
The IUPAC name of 3-bromo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one (CID 114761244) is 3-bromo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one.
What is the SMILES notation for 3-bromo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one?
The canonical SMILES for 3-bromo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one is CC(C)n1ncnc1Cn1cccc(Br)c1=O.
What is the InChIKey of 3-bromo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one?
The InChIKey is BANVZKWWZQSGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O/c1-8(2)16-10(13-7-14-16)6-15-5-3-4-9(12)11(15)17/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 3-bromo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one?
3-bromo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one has a molecular weight of 297.16 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one is sourced from PubChem (CID 114761244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).