4-[[3-(bromomethyl)-2-cyclopropyloxolan-3-yl]methyl]-1-methyltriazole

C12H18BrN3O — CID 107058291

IUPAC4-[[3-(bromomethyl)-2-cyclopropyloxolan-3-yl]methyl]-1-methyltriazole
SMILESCn1cc(CC2(CBr)CCOC2C2CC2)nn1
InChIInChI=1S/C12H18BrN3O/c1-16-7-10(14-15-16)6-12(8-13)4-5-17-11(12)9-2-3-9/h7,9,11H,2-6,8H2,1H3
InChIKeyCMIRDJKVCLIFGB-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.94
Rot. Bonds4

About 4-[[3-(bromomethyl)-2-cyclopropyloxolan-3-yl]methyl]-1-methyltriazole

4-[[3-(bromomethyl)-2-cyclopropyloxolan-3-yl]methyl]-1-methyltriazole (PubChem CID 107058291) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 4-[[3-(bromomethyl)-2-cyclopropyloxolan-3-yl]methyl]-1-methyltriazole.

Molecular Properties

Compound Name4-[[3-(bromomethyl)-2-cyclopropyloxolan-3-yl]methyl]-1-methyltriazole
PubChem CID107058291
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name4-[[3-(bromomethyl)-2-cyclopropyloxolan-3-yl]methyl]-1-methyltriazole
SMILESCn1cc(CC2(CBr)CCOC2C2CC2)nn1
InChIInChI=1S/C12H18BrN3O/c1-16-7-10(14-15-16)6-12(8-13)4-5-17-11(12)9-2-3-9/h7,9,11H,2-6,8H2,1H3
InChIKeyCMIRDJKVCLIFGB-UHFFFAOYSA-N
XLogP1.94
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.94
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-[[2-cyclopropyl-3-[(1-methyltriazol-4-yl)methyl]oxolan-3-yl]methyl]-2-methylpropan-2-amine
CID 107053590
3-(bromomethyl)-2-cyclopropyl-3-[(3-methylphenyl)methyl]oxolane
CID 104510696
3-(bromomethyl)-2-cyclopropyl-3-(thiophen-2-ylmethyl)oxolane
CID 104510783
3-(bromomethyl)-3-(cyclopentylmethyl)-2-cyclopropyloxolane
CID 104510698
3-(bromomethyl)-2-cyclopropyl-3-[(2,3-dichlorophenyl)methyl]oxolane
CID 107310849
4-[(1-methyltriazol-4-yl)methyl]oxan-4-ol
CID 107045763
3-(bromomethyl)-2-cyclopropyl-3-[2-(4-methoxyphenoxy)ethyl]oxolane
CID 104510710
[3-[(5-bromo-2-pyridinyl)methyl]-2-cyclopropyloxolan-3-yl]methanamine
CID 104810974
3-(bromomethyl)-2-cyclopropyl-3-(2-phenoxyethyl)oxolane
CID 104510672
2,3-dimethyl-1-[(1-methyltriazol-4-yl)methyl]cyclobutan-1-ol
CID 130674404
4-[(1-methyltriazol-4-yl)methyl]oxane-4-carbonitrile
CID 107057305
1-[(1-methyltriazol-4-yl)methyl]cyclohexan-1-ol
CID 107045659

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(bromomethyl)-2-cyclopropyloxolan-3-yl]methyl]-1-methyltriazole?
The IUPAC name of 4-[[3-(bromomethyl)-2-cyclopropyloxolan-3-yl]methyl]-1-methyltriazole (CID 107058291) is 4-[[3-(bromomethyl)-2-cyclopropyloxolan-3-yl]methyl]-1-methyltriazole.
What is the SMILES notation for 4-[[3-(bromomethyl)-2-cyclopropyloxolan-3-yl]methyl]-1-methyltriazole?
The canonical SMILES for 4-[[3-(bromomethyl)-2-cyclopropyloxolan-3-yl]methyl]-1-methyltriazole is Cn1cc(CC2(CBr)CCOC2C2CC2)nn1.
What is the InChIKey of 4-[[3-(bromomethyl)-2-cyclopropyloxolan-3-yl]methyl]-1-methyltriazole?
The InChIKey is CMIRDJKVCLIFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-16-7-10(14-15-16)6-12(8-13)4-5-17-11(12)9-2-3-9/h7,9,11H,2-6,8H2,1H3.
What are the key properties of 4-[[3-(bromomethyl)-2-cyclopropyloxolan-3-yl]methyl]-1-methyltriazole?
4-[[3-(bromomethyl)-2-cyclopropyloxolan-3-yl]methyl]-1-methyltriazole has a molecular weight of 300.20 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(bromomethyl)-2-cyclopropyloxolan-3-yl]methyl]-1-methyltriazole is sourced from PubChem (CID 107058291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).