5-bromo-1-methyl-2-oxo-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide

C11H12BrN5O2 — CID 164639552

IUPAC5-bromo-1-methyl-2-oxo-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide
SMILESC[C@H](NC(=O)c1cc(=O)n(C)cc1Br)c1ncn[nH]1
InChIInChI=1S/C11H12BrN5O2/c1-6(10-13-5-14-16-10)15-11(19)7-3-9(18)17(2)4-8(7)12/h3-6H,1-2H3,(H,15,19)(H,13,14,16)/t6-/m0/s1
InChIKeyOXJYOIBHJDXMPJ-LURJTMIESA-N
MW326.15 g/mol
LogP0.76
Rot. Bonds3

About 5-bromo-1-methyl-2-oxo-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide

5-bromo-1-methyl-2-oxo-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide (PubChem CID 164639552) has the molecular formula C11H12BrN5O2 and a molecular weight of 326.15 g/mol. Its IUPAC name is 5-bromo-1-methyl-2-oxo-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name5-bromo-1-methyl-2-oxo-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide
PubChem CID164639552
Molecular FormulaC11H12BrN5O2
Molecular Weight326.15 g/mol
Exact Mass325.02
IUPAC Name5-bromo-1-methyl-2-oxo-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide
SMILESC[C@H](NC(=O)c1cc(=O)n(C)cc1Br)c1ncn[nH]1
InChIInChI=1S/C11H12BrN5O2/c1-6(10-13-5-14-16-10)15-11(19)7-3-9(18)17(2)4-8(7)12/h3-6H,1-2H3,(H,15,19)(H,13,14,16)/t6-/m0/s1
InChIKeyOXJYOIBHJDXMPJ-LURJTMIESA-N
XLogP0.76
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-2-oxo-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide?
The IUPAC name of 5-bromo-1-methyl-2-oxo-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide (CID 164639552) is 5-bromo-1-methyl-2-oxo-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide.
What is the SMILES notation for 5-bromo-1-methyl-2-oxo-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide?
The canonical SMILES for 5-bromo-1-methyl-2-oxo-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide is C[C@H](NC(=O)c1cc(=O)n(C)cc1Br)c1ncn[nH]1.
What is the InChIKey of 5-bromo-1-methyl-2-oxo-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide?
The InChIKey is OXJYOIBHJDXMPJ-LURJTMIESA-N. The full InChI is InChI=1S/C11H12BrN5O2/c1-6(10-13-5-14-16-10)15-11(19)7-3-9(18)17(2)4-8(7)12/h3-6H,1-2H3,(H,15,19)(H,13,14,16)/t6-/m0/s1.
What are the key properties of 5-bromo-1-methyl-2-oxo-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide?
5-bromo-1-methyl-2-oxo-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide has a molecular weight of 326.15 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-2-oxo-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 164639552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).