2-amino-1-(5-bromo-3-methyltriazol-4-yl)-4-methoxybutan-1-one

C8H13BrN4O2 — CID 106464120

IUPAC2-amino-1-(5-bromo-3-methyltriazol-4-yl)-4-methoxybutan-1-one
SMILESCOCCC(N)C(=O)c1c(Br)nnn1C
InChIInChI=1S/C8H13BrN4O2/c1-13-6(8(9)11-12-13)7(14)5(10)3-4-15-2/h5H,3-4,10H2,1-2H3
InChIKeyKKIAESDMGYRCNC-UHFFFAOYSA-N
MW277.12 g/mol
LogP0.12
Rot. Bonds5

About 2-amino-1-(5-bromo-3-methyltriazol-4-yl)-4-methoxybutan-1-one

2-amino-1-(5-bromo-3-methyltriazol-4-yl)-4-methoxybutan-1-one (PubChem CID 106464120) has the molecular formula C8H13BrN4O2 and a molecular weight of 277.12 g/mol. Its IUPAC name is 2-amino-1-(5-bromo-3-methyltriazol-4-yl)-4-methoxybutan-1-one.

Molecular Properties

Compound Name2-amino-1-(5-bromo-3-methyltriazol-4-yl)-4-methoxybutan-1-one
PubChem CID106464120
Molecular FormulaC8H13BrN4O2
Molecular Weight277.12 g/mol
Exact Mass276.02
IUPAC Name2-amino-1-(5-bromo-3-methyltriazol-4-yl)-4-methoxybutan-1-one
SMILESCOCCC(N)C(=O)c1c(Br)nnn1C
InChIInChI=1S/C8H13BrN4O2/c1-13-6(8(9)11-12-13)7(14)5(10)3-4-15-2/h5H,3-4,10H2,1-2H3
InChIKeyKKIAESDMGYRCNC-UHFFFAOYSA-N
XLogP0.12
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(5-bromo-3-methyltriazol-4-yl)-4-methoxybutan-1-one?
The IUPAC name of 2-amino-1-(5-bromo-3-methyltriazol-4-yl)-4-methoxybutan-1-one (CID 106464120) is 2-amino-1-(5-bromo-3-methyltriazol-4-yl)-4-methoxybutan-1-one.
What is the SMILES notation for 2-amino-1-(5-bromo-3-methyltriazol-4-yl)-4-methoxybutan-1-one?
The canonical SMILES for 2-amino-1-(5-bromo-3-methyltriazol-4-yl)-4-methoxybutan-1-one is COCCC(N)C(=O)c1c(Br)nnn1C.
What is the InChIKey of 2-amino-1-(5-bromo-3-methyltriazol-4-yl)-4-methoxybutan-1-one?
The InChIKey is KKIAESDMGYRCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN4O2/c1-13-6(8(9)11-12-13)7(14)5(10)3-4-15-2/h5H,3-4,10H2,1-2H3.
What are the key properties of 2-amino-1-(5-bromo-3-methyltriazol-4-yl)-4-methoxybutan-1-one?
2-amino-1-(5-bromo-3-methyltriazol-4-yl)-4-methoxybutan-1-one has a molecular weight of 277.12 g/mol, XLogP of 0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(5-bromo-3-methyltriazol-4-yl)-4-methoxybutan-1-one is sourced from PubChem (CID 106464120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).