5-bromo-1-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazol-3-amine

C8H13BrN4O2 — CID 165472601

IUPAC5-bromo-1-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazol-3-amine
SMILESCOC1(Cn2nc(N)nc2Br)CCOC1
InChIInChI=1S/C8H13BrN4O2/c1-14-8(2-3-15-5-8)4-13-6(9)11-7(10)12-13/h2-5H2,1H3,(H2,10,12)
InChIKeyIEKJTYVDGNWPKJ-UHFFFAOYSA-N
MW277.12 g/mol
LogP0.43
Rot. Bonds3

About 5-bromo-1-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazol-3-amine

5-bromo-1-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazol-3-amine (PubChem CID 165472601) has the molecular formula C8H13BrN4O2 and a molecular weight of 277.12 g/mol. Its IUPAC name is 5-bromo-1-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-bromo-1-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazol-3-amine
PubChem CID165472601
Molecular FormulaC8H13BrN4O2
Molecular Weight277.12 g/mol
Exact Mass276.02
IUPAC Name5-bromo-1-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazol-3-amine
SMILESCOC1(Cn2nc(N)nc2Br)CCOC1
InChIInChI=1S/C8H13BrN4O2/c1-14-8(2-3-15-5-8)4-13-6(9)11-7(10)12-13/h2-5H2,1H3,(H2,10,12)
InChIKeyIEKJTYVDGNWPKJ-UHFFFAOYSA-N
XLogP0.43
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-methoxyoxolan-3-yl)methyl]-4-methylimidazol-2-amine
CID 106581524
5-bromo-1-[(1-methylcyclobutyl)methyl]-1,2,4-triazol-3-amine
CID 130601068
4-[1-[(3-methoxyoxolan-3-yl)methyl]tetrazol-5-yl]-2-methylaniline
CID 104765216
4-[1-[(3-methoxyoxolan-3-yl)methyl]tetrazol-5-yl]-3-methylaniline
CID 104765237
1-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzimidazol-5-amine
CID 104765910
3-[1-[(3-methoxyoxolan-3-yl)methyl]tetrazol-5-yl]aniline
CID 104765247
5-[1-[(3-methoxyoxolan-3-yl)methyl]tetrazol-5-yl]-2-methylaniline
CID 104765217
2-fluoro-5-[1-[(3-methoxyoxolan-3-yl)methyl]tetrazol-5-yl]aniline
CID 104765235
1-ethyl-5-N-[(3-methoxyoxolan-3-yl)methyl]-3-methylpyrazole-4,5-diamine
CID 104759023
6-methoxy-2-N-[(3-methoxyoxolan-3-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 104767448
1-[(3-methoxyoxolan-3-yl)methyl]-N,4-dimethylimidazol-2-amine
CID 106581479
2-amino-2-[3-[(3-methoxyoxolan-3-yl)methyl]imidazol-4-yl]ethanol
CID 114707610

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-bromo-1-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazol-3-amine (CID 165472601) is 5-bromo-1-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-bromo-1-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-bromo-1-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazol-3-amine is COC1(Cn2nc(N)nc2Br)CCOC1.
What is the InChIKey of 5-bromo-1-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazol-3-amine?
The InChIKey is IEKJTYVDGNWPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN4O2/c1-14-8(2-3-15-5-8)4-13-6(9)11-7(10)12-13/h2-5H2,1H3,(H2,10,12).
What are the key properties of 5-bromo-1-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazol-3-amine?
5-bromo-1-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazol-3-amine has a molecular weight of 277.12 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 165472601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).