[2-[[(E)-1-bromobut-1-enoxy]methyl]-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-morpholin-4-ylmethanone

C17H22BrN5O3 — CID 142146611

IUPAC[2-[[(E)-1-bromobut-1-enoxy]methyl]-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-morpholin-4-ylmethanone
SMILESCC/C=C(/Br)OCc1nc2cc(C(=O)N3CCOCC3)cc(NC)n2n1
InChIInChI=1S/C17H22BrN5O3/c1-3-4-13(18)26-11-14-20-16-10-12(9-15(19-2)23(16)21-14)17(24)22-5-7-25-8-6-22/h4,9-10,19H,3,5-8,11H2,1-2H3/b13-4-
InChIKeyLRRPSYUPNLURAU-PQMHYQBVSA-N
MW424.30 g/mol
LogP2.41
Rot. Bonds6

About [2-[[(E)-1-bromobut-1-enoxy]methyl]-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-morpholin-4-ylmethanone

[2-[[(E)-1-bromobut-1-enoxy]methyl]-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-morpholin-4-ylmethanone (PubChem CID 142146611) has the molecular formula C17H22BrN5O3 and a molecular weight of 424.30 g/mol. Its IUPAC name is [2-[[(E)-1-bromobut-1-enoxy]methyl]-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[[(E)-1-bromobut-1-enoxy]methyl]-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-morpholin-4-ylmethanone
PubChem CID142146611
Molecular FormulaC17H22BrN5O3
Molecular Weight424.30 g/mol
Exact Mass423.09
IUPAC Name[2-[[(E)-1-bromobut-1-enoxy]methyl]-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-morpholin-4-ylmethanone
SMILESCC/C=C(/Br)OCc1nc2cc(C(=O)N3CCOCC3)cc(NC)n2n1
InChIInChI=1S/C17H22BrN5O3/c1-3-4-13(18)26-11-14-20-16-10-12(9-15(19-2)23(16)21-14)17(24)22-5-7-25-8-6-22/h4,9-10,19H,3,5-8,11H2,1-2H3/b13-4-
InChIKeyLRRPSYUPNLURAU-PQMHYQBVSA-N
XLogP2.41
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [2-[[(E)-1-bromobut-1-enoxy]methyl]-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

[5-(methylamino)-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-piperidin-1-ylmethanone
CID 142146680
(3-amino-5-bromophenyl)-morpholin-4-ylmethanone
CID 75537166
(3-bromo-5-propan-2-ylphenyl)-morpholin-4-ylmethanone
CID 164895388
(2-hydrazinyl-6-methyl-4-pyridinyl)-morpholin-4-ylmethanone
CID 70843948
2,6-difluoro-4-(morpholine-4-carbonyl)benzamide
CID 68557409
morpholin-4-yl-(3,4,5-trihydroxyphenyl)methanone
CID 3047894
(3-amino-5-fluoro-4-methylphenyl)-morpholin-4-ylmethanone
CID 54927621
N-[3-acetamido-5-(morpholine-4-carbonyl)phenyl]acetamide
CID 18105348
[3-bromo-5-(morpholine-4-carbonyl)phenyl]boronic acid
CID 131697692
(1,5-dimethylpyrazol-3-yl)-morpholin-4-ylmethanone
CID 11344828
[5-chloro-6-(ethylamino)-3-pyridinyl]-morpholin-4-ylmethanone
CID 61489721
[3,4-difluoro-5-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]phenyl]-morpholin-4-ylmethanone
CID 165404002

Frequently Asked Questions

What is the IUPAC name of [2-[[(E)-1-bromobut-1-enoxy]methyl]-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[[(E)-1-bromobut-1-enoxy]methyl]-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-morpholin-4-ylmethanone (CID 142146611) is [2-[[(E)-1-bromobut-1-enoxy]methyl]-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[[(E)-1-bromobut-1-enoxy]methyl]-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[[(E)-1-bromobut-1-enoxy]methyl]-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-morpholin-4-ylmethanone is CC/C=C(/Br)OCc1nc2cc(C(=O)N3CCOCC3)cc(NC)n2n1.
What is the InChIKey of [2-[[(E)-1-bromobut-1-enoxy]methyl]-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-morpholin-4-ylmethanone?
The InChIKey is LRRPSYUPNLURAU-PQMHYQBVSA-N. The full InChI is InChI=1S/C17H22BrN5O3/c1-3-4-13(18)26-11-14-20-16-10-12(9-15(19-2)23(16)21-14)17(24)22-5-7-25-8-6-22/h4,9-10,19H,3,5-8,11H2,1-2H3/b13-4-.
What are the key properties of [2-[[(E)-1-bromobut-1-enoxy]methyl]-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-morpholin-4-ylmethanone?
[2-[[(E)-1-bromobut-1-enoxy]methyl]-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-morpholin-4-ylmethanone has a molecular weight of 424.30 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(E)-1-bromobut-1-enoxy]methyl]-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 142146611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).