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

C9H14BrN3O — CID 115399909

IUPAC3-(bromomethyl)-4-methyl-5-(3-methyloxolan-2-yl)-1,2,4-triazole
SMILESCC1CCOC1c1nnc(CBr)n1C
InChIInChI=1S/C9H14BrN3O/c1-6-3-4-14-8(6)9-12-11-7(5-10)13(9)2/h6,8H,3-5H2,1-2H3
InChIKeyKNXOWKIIVIYEHS-UHFFFAOYSA-N
MW260.13 g/mol
LogP1.81
Rot. Bonds2

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

3-(bromomethyl)-4-methyl-5-(3-methyloxolan-2-yl)-1,2,4-triazole (PubChem CID 115399909) has the molecular formula C9H14BrN3O and a molecular weight of 260.13 g/mol. Its IUPAC name is 3-(bromomethyl)-4-methyl-5-(3-methyloxolan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-methyl-5-(3-methyloxolan-2-yl)-1,2,4-triazole
PubChem CID115399909
Molecular FormulaC9H14BrN3O
Molecular Weight260.13 g/mol
Exact Mass259.03
IUPAC Name3-(bromomethyl)-4-methyl-5-(3-methyloxolan-2-yl)-1,2,4-triazole
SMILESCC1CCOC1c1nnc(CBr)n1C
InChIInChI=1S/C9H14BrN3O/c1-6-3-4-14-8(6)9-12-11-7(5-10)13(9)2/h6,8H,3-5H2,1-2H3
InChIKeyKNXOWKIIVIYEHS-UHFFFAOYSA-N
XLogP1.81
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,4-dimethyl-5-(3-methyloxolan-2-yl)-1,2,4-triazol-3-amine
CID 112596403
3-(chloromethyl)-5-(3-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole
CID 115397625
3-(2-bicyclo[2.2.1]heptanyl)-5-(bromomethyl)-4-methyl-1,2,4-triazole
CID 115399854
3-(bromomethyl)-4-ethyl-5-(oxolan-2-yl)-1,2,4-triazole
CID 115399474
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-4-ethyl-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
CID 129007192
3-(bromomethyl)-5-cyclooctyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 113302276
3-(bromomethyl)-5-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole
CID 115398988
2-[[5-(3-methyloxolan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393213
4-ethyl-2-(3-hydroxypropyl)-5-[(2S,3R)-3-methyloxolan-2-yl]-1,2,4-triazol-3-one
CID 129002523
[4-methyl-5-(2-methylcyclopentyl)-1,2,4-triazol-3-yl]methanamine
CID 107186492
3-(chloromethyl)-4-methyl-5-(oxolan-3-yl)-1,2,4-triazole
CID 115398528
(2R,3S)-2-(bromomethyl)-3-methyloxolane
CID 155905802

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-methyl-5-(3-methyloxolan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-methyl-5-(3-methyloxolan-2-yl)-1,2,4-triazole (CID 115399909) is 3-(bromomethyl)-4-methyl-5-(3-methyloxolan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-methyl-5-(3-methyloxolan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-methyl-5-(3-methyloxolan-2-yl)-1,2,4-triazole is CC1CCOC1c1nnc(CBr)n1C.
What is the InChIKey of 3-(bromomethyl)-4-methyl-5-(3-methyloxolan-2-yl)-1,2,4-triazole?
The InChIKey is KNXOWKIIVIYEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O/c1-6-3-4-14-8(6)9-12-11-7(5-10)13(9)2/h6,8H,3-5H2,1-2H3.
What are the key properties of 3-(bromomethyl)-4-methyl-5-(3-methyloxolan-2-yl)-1,2,4-triazole?
3-(bromomethyl)-4-methyl-5-(3-methyloxolan-2-yl)-1,2,4-triazole has a molecular weight of 260.13 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-methyl-5-(3-methyloxolan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 115399909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).