3-(bromomethyl)-4-(2-methoxyethyl)-5-nonyl-1,2,4-triazole

C15H28BrN3O — CID 115398936

IUPAC3-(bromomethyl)-4-(2-methoxyethyl)-5-nonyl-1,2,4-triazole
SMILESCCCCCCCCCc1nnc(CBr)n1CCOC
InChIInChI=1S/C15H28BrN3O/c1-3-4-5-6-7-8-9-10-14-17-18-15(13-16)19(14)11-12-20-2/h3-13H2,1-2H3
InChIKeyDONXBAYHPOJAMF-UHFFFAOYSA-N
MW346.31 g/mol
LogP4.11
Rot. Bonds12

About 3-(bromomethyl)-4-(2-methoxyethyl)-5-nonyl-1,2,4-triazole

3-(bromomethyl)-4-(2-methoxyethyl)-5-nonyl-1,2,4-triazole (PubChem CID 115398936) has the molecular formula C15H28BrN3O and a molecular weight of 346.31 g/mol. Its IUPAC name is 3-(bromomethyl)-4-(2-methoxyethyl)-5-nonyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-(2-methoxyethyl)-5-nonyl-1,2,4-triazole
PubChem CID115398936
Molecular FormulaC15H28BrN3O
Molecular Weight346.31 g/mol
Exact Mass345.14
IUPAC Name3-(bromomethyl)-4-(2-methoxyethyl)-5-nonyl-1,2,4-triazole
SMILESCCCCCCCCCc1nnc(CBr)n1CCOC
InChIInChI=1S/C15H28BrN3O/c1-3-4-5-6-7-8-9-10-14-17-18-15(13-16)19(14)11-12-20-2/h3-13H2,1-2H3
InChIKeyDONXBAYHPOJAMF-UHFFFAOYSA-N
XLogP4.11
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-methoxyethyl)-5-pentyl-1,2,4-triazol-3-yl]methanamine
CID 112592767
3-(bromomethyl)-4-ethyl-5-hexyl-1,2,4-triazole
CID 114754363
3-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398861
3-(bromomethyl)-4-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115398865
3-(bromomethyl)-5-(3-ethoxypropyl)-4-propyl-1,2,4-triazole
CID 115399778
4-(2-methoxyethyl)-3-pentyl-1,2,4-triazole
CID 115393653
3-(bromomethyl)-5-(3-methoxypropyl)-4-methyl-1,2,4-triazole
CID 115399862
3-(bromomethyl)-5-(cycloheptylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 114459452
(3,5-didecyl-1,2,4-triazol-4-yl)methanamine
CID 126601324
3-(bromomethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115399693
3-(bromomethyl)-4-cyclopropyl-5-nonyl-1,2,4-triazole
CID 115399261
(3,5-dipentyl-1,2,4-triazol-4-yl)methanamine
CID 126601317

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-(2-methoxyethyl)-5-nonyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-(2-methoxyethyl)-5-nonyl-1,2,4-triazole (CID 115398936) is 3-(bromomethyl)-4-(2-methoxyethyl)-5-nonyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-(2-methoxyethyl)-5-nonyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-(2-methoxyethyl)-5-nonyl-1,2,4-triazole is CCCCCCCCCc1nnc(CBr)n1CCOC.
What is the InChIKey of 3-(bromomethyl)-4-(2-methoxyethyl)-5-nonyl-1,2,4-triazole?
The InChIKey is DONXBAYHPOJAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28BrN3O/c1-3-4-5-6-7-8-9-10-14-17-18-15(13-16)19(14)11-12-20-2/h3-13H2,1-2H3.
What are the key properties of 3-(bromomethyl)-4-(2-methoxyethyl)-5-nonyl-1,2,4-triazole?
3-(bromomethyl)-4-(2-methoxyethyl)-5-nonyl-1,2,4-triazole has a molecular weight of 346.31 g/mol, XLogP of 4.11, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-(2-methoxyethyl)-5-nonyl-1,2,4-triazole is sourced from PubChem (CID 115398936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).