5-bromo-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-methylpyridin-2-one

C13H15BrN4O — CID 86790774

IUPAC5-bromo-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-methylpyridin-2-one
SMILESCc1cc(Br)cn(Cc2nnc(C3CC3)n2C)c1=O
InChIInChI=1S/C13H15BrN4O/c1-8-5-10(14)6-18(13(8)19)7-11-15-16-12(17(11)2)9-3-4-9/h5-6,9H,3-4,7H2,1-2H3
InChIKeyRBOYLXBXUNTXJA-UHFFFAOYSA-N
MW323.19 g/mol
LogP1.97
Rot. Bonds3

About 5-bromo-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-methylpyridin-2-one

5-bromo-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-methylpyridin-2-one (PubChem CID 86790774) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 5-bromo-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-methylpyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-methylpyridin-2-one
PubChem CID86790774
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name5-bromo-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-methylpyridin-2-one
SMILESCc1cc(Br)cn(Cc2nnc(C3CC3)n2C)c1=O
InChIInChI=1S/C13H15BrN4O/c1-8-5-10(14)6-18(13(8)19)7-11-15-16-12(17(11)2)9-3-4-9/h5-6,9H,3-4,7H2,1-2H3
InChIKeyRBOYLXBXUNTXJA-UHFFFAOYSA-N
XLogP1.97
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-methylpyridin-2-one?
The IUPAC name of 5-bromo-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-methylpyridin-2-one (CID 86790774) is 5-bromo-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-methylpyridin-2-one.
What is the SMILES notation for 5-bromo-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-methylpyridin-2-one?
The canonical SMILES for 5-bromo-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-methylpyridin-2-one is Cc1cc(Br)cn(Cc2nnc(C3CC3)n2C)c1=O.
What is the InChIKey of 5-bromo-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-methylpyridin-2-one?
The InChIKey is RBOYLXBXUNTXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-8-5-10(14)6-18(13(8)19)7-11-15-16-12(17(11)2)9-3-4-9/h5-6,9H,3-4,7H2,1-2H3.
What are the key properties of 5-bromo-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-methylpyridin-2-one?
5-bromo-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-methylpyridin-2-one has a molecular weight of 323.19 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-3-methylpyridin-2-one is sourced from PubChem (CID 86790774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).