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

C14H24ClN3O — CID 115398564

IUPAC3-(chloromethyl)-4-(2-methylpropyl)-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole
SMILESCC(C)Cn1c(CCl)nnc1C1C(C)OC(C)C1C
InChIInChI=1S/C14H24ClN3O/c1-8(2)7-18-12(6-15)16-17-14(18)13-9(3)10(4)19-11(13)5/h8-11,13H,6-7H2,1-5H3
InChIKeyGAHKHPFLKMUFFY-UHFFFAOYSA-N
MW285.82 g/mol
LogP3.20
Rot. Bonds4

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

3-(chloromethyl)-4-(2-methylpropyl)-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole (PubChem CID 115398564) has the molecular formula C14H24ClN3O and a molecular weight of 285.82 g/mol. Its IUPAC name is 3-(chloromethyl)-4-(2-methylpropyl)-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-(2-methylpropyl)-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole
PubChem CID115398564
Molecular FormulaC14H24ClN3O
Molecular Weight285.82 g/mol
Exact Mass285.16
IUPAC Name3-(chloromethyl)-4-(2-methylpropyl)-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole
SMILESCC(C)Cn1c(CCl)nnc1C1C(C)OC(C)C1C
InChIInChI=1S/C14H24ClN3O/c1-8(2)7-18-12(6-15)16-17-14(18)13-9(3)10(4)19-11(13)5/h8-11,13H,6-7H2,1-5H3
InChIKeyGAHKHPFLKMUFFY-UHFFFAOYSA-N
XLogP3.20
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.82
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-4-(2-methylpropyl)-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-cyclopropyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole
CID 113301930
3-(chloromethyl)-4-(2-methylpropyl)-5-(oxan-4-yl)-1,2,4-triazole
CID 115398570
3-(chloromethyl)-5-(3-methyloxan-4-yl)-4-(2-methylpropyl)-1,2,4-triazole
CID 114241824
3-(chloromethyl)-5-cycloheptyl-4-(2-methylpropyl)-1,2,4-triazole
CID 115398555
3-(3-bicyclo[3.1.0]hexanyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398672
[4-tert-butyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazol-3-yl]methanol
CID 115396457
3-(chloromethyl)-4-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazole
CID 115398650
3-(chloromethyl)-5-(2-methoxyethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398622
3-(chloromethyl)-5-(ethoxymethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398551
3-(chloromethyl)-4-ethyl-5-(2-methyloxolan-3-yl)-1,2,4-triazole
CID 115398131
3-(chloromethyl)-4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazole
CID 104523057
3-(chloromethyl)-5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398690

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-(2-methylpropyl)-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-(2-methylpropyl)-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole (CID 115398564) is 3-(chloromethyl)-4-(2-methylpropyl)-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-(2-methylpropyl)-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-(2-methylpropyl)-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole is CC(C)Cn1c(CCl)nnc1C1C(C)OC(C)C1C.
What is the InChIKey of 3-(chloromethyl)-4-(2-methylpropyl)-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole?
The InChIKey is GAHKHPFLKMUFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN3O/c1-8(2)7-18-12(6-15)16-17-14(18)13-9(3)10(4)19-11(13)5/h8-11,13H,6-7H2,1-5H3.
What are the key properties of 3-(chloromethyl)-4-(2-methylpropyl)-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole?
3-(chloromethyl)-4-(2-methylpropyl)-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole has a molecular weight of 285.82 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-(2-methylpropyl)-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole is sourced from PubChem (CID 115398564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).