3-(chloromethyl)-4-cyclopropyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole

C13H20ClN3O — CID 113301930

IUPAC3-(chloromethyl)-4-cyclopropyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole
SMILESCC1OC(C)C(c2nnc(CCl)n2C2CC2)C1C
InChIInChI=1S/C13H20ClN3O/c1-7-8(2)18-9(3)12(7)13-16-15-11(6-14)17(13)10-4-5-10/h7-10,12H,4-6H2,1-3H3
InChIKeyMOQROCFRABPSMA-UHFFFAOYSA-N
MW269.78 g/mol
LogP2.88
Rot. Bonds3

About 3-(chloromethyl)-4-cyclopropyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole

3-(chloromethyl)-4-cyclopropyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole (PubChem CID 113301930) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 3-(chloromethyl)-4-cyclopropyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-cyclopropyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole
PubChem CID113301930
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name3-(chloromethyl)-4-cyclopropyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole
SMILESCC1OC(C)C(c2nnc(CCl)n2C2CC2)C1C
InChIInChI=1S/C13H20ClN3O/c1-7-8(2)18-9(3)12(7)13-16-15-11(6-14)17(13)10-4-5-10/h7-10,12H,4-6H2,1-3H3
InChIKeyMOQROCFRABPSMA-UHFFFAOYSA-N
XLogP2.88
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-4-cyclopropyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(chloromethyl)-4-(2-methylpropyl)-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole
CID 115398564
3-(chloromethyl)-4-cyclopropyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazole
CID 115397808
3-(chloromethyl)-4-cyclopropyl-5-(2-methylcyclopentyl)-1,2,4-triazole
CID 107186376
[4-tert-butyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]methanol
CID 115396457
3-(chloromethyl)-4-cyclopropyl-5-(ethoxymethyl)-1,2,4-triazole
CID 115397709
3-(chloromethyl)-4-ethyl-5-(2-methyloxolan-3-yl)-1,2,4-triazole
CID 115398131
3-(chloromethyl)-4-cyclopropyl-5-(3-methoxypropyl)-1,2,4-triazole
CID 115397748
3-(chloromethyl)-5-(cyclohexylmethyl)-4-cyclopropyl-1,2,4-triazole
CID 115397776
3-(chloromethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115397746
N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-N,2-dimethylcyclohexan-1-amine
CID 86803539
3-(chloromethyl)-4-cyclopropyl-5-(3,5-dichlorophenyl)-1,2,4-triazole
CID 115397763
3-(chloromethyl)-4-cyclopropyl-5-(3,5-dibromophenyl)-1,2,4-triazole
CID 107981254

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-cyclopropyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-cyclopropyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole (CID 113301930) is 3-(chloromethyl)-4-cyclopropyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-cyclopropyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-cyclopropyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole is CC1OC(C)C(c2nnc(CCl)n2C2CC2)C1C.
What is the InChIKey of 3-(chloromethyl)-4-cyclopropyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole?
The InChIKey is MOQROCFRABPSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-7-8(2)18-9(3)12(7)13-16-15-11(6-14)17(13)10-4-5-10/h7-10,12H,4-6H2,1-3H3.
What are the key properties of 3-(chloromethyl)-4-cyclopropyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole?
3-(chloromethyl)-4-cyclopropyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole has a molecular weight of 269.78 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-cyclopropyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole is sourced from PubChem (CID 113301930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).