3-(chloromethyl)-5-(5-methyloxolan-3-yl)-4-phenyl-1,2,4-triazole

C14H16ClN3O — CID 114827253

IUPAC3-(chloromethyl)-5-(5-methyloxolan-3-yl)-4-phenyl-1,2,4-triazole
SMILESCC1CC(c2nnc(CCl)n2-c2ccccc2)CO1
InChIInChI=1S/C14H16ClN3O/c1-10-7-11(9-19-10)14-17-16-13(8-15)18(14)12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3
InChIKeyHDIYXEYMHUGOQU-UHFFFAOYSA-N
MW277.75 g/mol
LogP2.90
Rot. Bonds3

About 3-(chloromethyl)-5-(5-methyloxolan-3-yl)-4-phenyl-1,2,4-triazole

3-(chloromethyl)-5-(5-methyloxolan-3-yl)-4-phenyl-1,2,4-triazole (PubChem CID 114827253) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(5-methyloxolan-3-yl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(5-methyloxolan-3-yl)-4-phenyl-1,2,4-triazole
PubChem CID114827253
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name3-(chloromethyl)-5-(5-methyloxolan-3-yl)-4-phenyl-1,2,4-triazole
SMILESCC1CC(c2nnc(CCl)n2-c2ccccc2)CO1
InChIInChI=1S/C14H16ClN3O/c1-10-7-11(9-19-10)14-17-16-13(8-15)18(14)12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3
InChIKeyHDIYXEYMHUGOQU-UHFFFAOYSA-N
XLogP2.90
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 52.90
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

3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole
CID 79021080
3-(chloromethyl)-5-cyclobutyl-4-(3-methylphenyl)-1,2,4-triazole
CID 83968139
(2R,4S)-2-methyl-4-phenyloxolane
CID 101336772
3-(chloromethyl)-5-methoxy-4-phenyl-1,2,4-triazole
CID 115397353
[5-(oxan-4-yl)-4-phenyl-1,2,4-triazol-3-yl]methanol
CID 115395856
3-(chloromethyl)-5-cyclopropyl-4-(3,4-dimethylphenyl)-1,2,4-triazole
CID 83967953
3-(chloromethyl)-4-phenyl-5-(2-phenylethyl)-1,2,4-triazole
CID 83968299
3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 83968302
3-(chloromethyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 115397266
3-(chloromethyl)-5-hexyl-4-phenyl-1,2,4-triazole
CID 114754349
3-(chloromethyl)-5-(2,6-dichlorophenyl)-4-phenyl-1,2,4-triazole
CID 115397296
3-(chloromethyl)-5-(2-methylsulfonylpropan-2-yl)-4-phenyl-1,2,4-triazole
CID 115397292

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(5-methyloxolan-3-yl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(5-methyloxolan-3-yl)-4-phenyl-1,2,4-triazole (CID 114827253) is 3-(chloromethyl)-5-(5-methyloxolan-3-yl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(5-methyloxolan-3-yl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(5-methyloxolan-3-yl)-4-phenyl-1,2,4-triazole is CC1CC(c2nnc(CCl)n2-c2ccccc2)CO1.
What is the InChIKey of 3-(chloromethyl)-5-(5-methyloxolan-3-yl)-4-phenyl-1,2,4-triazole?
The InChIKey is HDIYXEYMHUGOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-10-7-11(9-19-10)14-17-16-13(8-15)18(14)12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3.
What are the key properties of 3-(chloromethyl)-5-(5-methyloxolan-3-yl)-4-phenyl-1,2,4-triazole?
3-(chloromethyl)-5-(5-methyloxolan-3-yl)-4-phenyl-1,2,4-triazole has a molecular weight of 277.75 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(5-methyloxolan-3-yl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 114827253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).