3-(bromomethyl)-5-(3-methoxypropyl)-4-methyl-1,2,4-triazole

C8H14BrN3O — CID 115399862

IUPAC3-(bromomethyl)-5-(3-methoxypropyl)-4-methyl-1,2,4-triazole
SMILESCOCCCc1nnc(CBr)n1C
InChIInChI=1S/C8H14BrN3O/c1-12-7(4-3-5-13-2)10-11-8(12)6-9/h3-6H2,1-2H3
InChIKeyCMYVRORFTPLDFY-UHFFFAOYSA-N
MW248.12 g/mol
LogP1.29
Rot. Bonds5

About 3-(bromomethyl)-5-(3-methoxypropyl)-4-methyl-1,2,4-triazole

3-(bromomethyl)-5-(3-methoxypropyl)-4-methyl-1,2,4-triazole (PubChem CID 115399862) has the molecular formula C8H14BrN3O and a molecular weight of 248.12 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(3-methoxypropyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(3-methoxypropyl)-4-methyl-1,2,4-triazole
PubChem CID115399862
Molecular FormulaC8H14BrN3O
Molecular Weight248.12 g/mol
Exact Mass247.03
IUPAC Name3-(bromomethyl)-5-(3-methoxypropyl)-4-methyl-1,2,4-triazole
SMILESCOCCCc1nnc(CBr)n1C
InChIInChI=1S/C8H14BrN3O/c1-12-7(4-3-5-13-2)10-11-8(12)6-9/h3-6H2,1-2H3
InChIKeyCMYVRORFTPLDFY-UHFFFAOYSA-N
XLogP1.29
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 51.29
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

3-(bromomethyl)-4-(2-methoxyethyl)-5-nonyl-1,2,4-triazole
CID 115398936
3-(bromomethyl)-5-methoxy-4-methyl-1,2,4-triazole
CID 115399962
5-(2-methoxyethyl)-N,4-dimethyl-1,2,4-triazol-3-amine
CID 112596487
3-(bromomethyl)-5-(2-methoxy-2-methylpropyl)-4-methyl-1,2,4-triazole
CID 103022927
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
3-(bromomethyl)-5-(2-methoxypropan-2-yl)-4-methyl-1,2,4-triazole
CID 103022926
3-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-ol
CID 117146178
3-(chloromethyl)-4-cyclopropyl-5-(3-methoxypropyl)-1,2,4-triazole
CID 115397748
3-(bromomethyl)-4-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
CID 103213715
3-(3-methoxypropyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390194

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(3-methoxypropyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(3-methoxypropyl)-4-methyl-1,2,4-triazole (CID 115399862) is 3-(bromomethyl)-5-(3-methoxypropyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(3-methoxypropyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(3-methoxypropyl)-4-methyl-1,2,4-triazole is COCCCc1nnc(CBr)n1C.
What is the InChIKey of 3-(bromomethyl)-5-(3-methoxypropyl)-4-methyl-1,2,4-triazole?
The InChIKey is CMYVRORFTPLDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN3O/c1-12-7(4-3-5-13-2)10-11-8(12)6-9/h3-6H2,1-2H3.
What are the key properties of 3-(bromomethyl)-5-(3-methoxypropyl)-4-methyl-1,2,4-triazole?
3-(bromomethyl)-5-(3-methoxypropyl)-4-methyl-1,2,4-triazole has a molecular weight of 248.12 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(3-methoxypropyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 115399862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).