1-[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]-4-(oxan-2-yloxy)butan-1-one

C13H20BrN3O4 — CID 137333325

IUPAC1-[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]-4-(oxan-2-yloxy)butan-1-one
SMILESCOCn1nc(Br)nc1C(=O)CCCOC1CCCCO1
InChIInChI=1S/C13H20BrN3O4/c1-19-9-17-12(15-13(14)16-17)10(18)5-4-8-21-11-6-2-3-7-20-11/h11H,2-9H2,1H3
InChIKeyKXORDRHCAXZZNG-UHFFFAOYSA-N
MW362.22 g/mol
LogP2.15
Rot. Bonds8

About 1-[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]-4-(oxan-2-yloxy)butan-1-one

1-[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]-4-(oxan-2-yloxy)butan-1-one (PubChem CID 137333325) has the molecular formula C13H20BrN3O4 and a molecular weight of 362.22 g/mol. Its IUPAC name is 1-[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]-4-(oxan-2-yloxy)butan-1-one.

Molecular Properties

Compound Name1-[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]-4-(oxan-2-yloxy)butan-1-one
PubChem CID137333325
Molecular FormulaC13H20BrN3O4
Molecular Weight362.22 g/mol
Exact Mass361.06
IUPAC Name1-[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]-4-(oxan-2-yloxy)butan-1-one
SMILESCOCn1nc(Br)nc1C(=O)CCCOC1CCCCO1
InChIInChI=1S/C13H20BrN3O4/c1-19-9-17-12(15-13(14)16-17)10(18)5-4-8-21-11-6-2-3-7-20-11/h11H,2-9H2,1H3
InChIKeyKXORDRHCAXZZNG-UHFFFAOYSA-N
XLogP2.15
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]-4-(oxan-2-yloxy)butan-1-one with MolForge

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Related Compounds

5-bromo-N-(3,5-difluorophenyl)-2-(methoxymethyl)-N-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-amine;ethane
CID 163396242
1-(1,5-dimethylimidazol-4-yl)-4-(oxan-2-yloxy)butan-1-one
CID 59725815
methyl 6-(oxan-2-yloxy)hexanoate
CID 10955377
13-[(2S)-oxan-2-yl]oxytridecan-2-one
CID 129363277
2-[3-(2-methoxyethoxy)propoxy]oxane
CID 158704924
14-(oxan-2-yloxy)tetradecanoic acid
CID 54500619
trimethyl-[4-(oxan-2-yloxy)butoxy]silane
CID 11218840
1-[4-(oxan-2-yloxy)butyl]pyrrolidin-2-one
CID 10977596
methyl 8-(oxan-2-yloxy)-3,6-dioxooctanoate
CID 25053429
2-(12-bromododecoxy)oxane
CID 11078592
2-(4-methoxysulfanylbutoxy)oxane
CID 143349371
1-(3-fluoro-5-methyl-4-propan-2-yl-2-pyridinyl)-4-(oxan-2-yloxy)butan-1-one
CID 129167156

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]-4-(oxan-2-yloxy)butan-1-one?
The IUPAC name of 1-[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]-4-(oxan-2-yloxy)butan-1-one (CID 137333325) is 1-[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]-4-(oxan-2-yloxy)butan-1-one.
What is the SMILES notation for 1-[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]-4-(oxan-2-yloxy)butan-1-one?
The canonical SMILES for 1-[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]-4-(oxan-2-yloxy)butan-1-one is COCn1nc(Br)nc1C(=O)CCCOC1CCCCO1.
What is the InChIKey of 1-[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]-4-(oxan-2-yloxy)butan-1-one?
The InChIKey is KXORDRHCAXZZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O4/c1-19-9-17-12(15-13(14)16-17)10(18)5-4-8-21-11-6-2-3-7-20-11/h11H,2-9H2,1H3.
What are the key properties of 1-[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]-4-(oxan-2-yloxy)butan-1-one?
1-[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]-4-(oxan-2-yloxy)butan-1-one has a molecular weight of 362.22 g/mol, XLogP of 2.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]-4-(oxan-2-yloxy)butan-1-one is sourced from PubChem (CID 137333325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).