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

C13H20ClN3 — CID 115397776

IUPAC3-(chloromethyl)-5-(cyclohexylmethyl)-4-cyclopropyl-1,2,4-triazole
SMILESClCc1nnc(CC2CCCCC2)n1C1CC1
InChIInChI=1S/C13H20ClN3/c14-9-13-16-15-12(17(13)11-6-7-11)8-10-4-2-1-3-5-10/h10-11H,1-9H2
InChIKeyBWPIHVWLQNOPMZ-UHFFFAOYSA-N
MW253.78 g/mol
LogP3.47
Rot. Bonds4

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

3-(chloromethyl)-5-(cyclohexylmethyl)-4-cyclopropyl-1,2,4-triazole (PubChem CID 115397776) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(cyclohexylmethyl)-4-cyclopropyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(cyclohexylmethyl)-4-cyclopropyl-1,2,4-triazole
PubChem CID115397776
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name3-(chloromethyl)-5-(cyclohexylmethyl)-4-cyclopropyl-1,2,4-triazole
SMILESClCc1nnc(CC2CCCCC2)n1C1CC1
InChIInChI=1S/C13H20ClN3/c14-9-13-16-15-12(17(13)11-6-7-11)8-10-4-2-1-3-5-10/h10-11H,1-9H2
InChIKeyBWPIHVWLQNOPMZ-UHFFFAOYSA-N
XLogP3.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-5-(cycloheptylmethyl)-4-propan-2-yl-1,2,4-triazole
CID 114459446
3-(chloromethyl)-4-cyclopropyl-5-(ethoxymethyl)-1,2,4-triazole
CID 115397709
3-(chloromethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115397746
3-(chloromethyl)-4-cyclopropyl-5-(3,5-dichlorophenyl)-1,2,4-triazole
CID 115397763
3-(chloromethyl)-4-cyclopropyl-5-(3-methoxypropyl)-1,2,4-triazole
CID 115397748
6-chloro-3-(cyclohexylmethyl)-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 81438465
3-(chloromethyl)-4-cyclopropyl-5-(3,5-dibromophenyl)-1,2,4-triazole
CID 107981254
3-(chloromethyl)-4-cyclopropyl-5-(2-methylcyclopentyl)-1,2,4-triazole
CID 107186376
3-(chloromethyl)-4-cyclopropyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazole
CID 115397808
3-(bromomethyl)-5-(cycloheptylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 114459452
3-(chloromethyl)-4-cyclopropyl-5-(2-fluoro-3-methylphenyl)-1,2,4-triazole
CID 113301958
3-(chloromethyl)-4-cyclopropyl-5-(2,4-difluoro-5-methylphenyl)-1,2,4-triazole
CID 113396615

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(cyclohexylmethyl)-4-cyclopropyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(cyclohexylmethyl)-4-cyclopropyl-1,2,4-triazole (CID 115397776) is 3-(chloromethyl)-5-(cyclohexylmethyl)-4-cyclopropyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(cyclohexylmethyl)-4-cyclopropyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(cyclohexylmethyl)-4-cyclopropyl-1,2,4-triazole is ClCc1nnc(CC2CCCCC2)n1C1CC1.
What is the InChIKey of 3-(chloromethyl)-5-(cyclohexylmethyl)-4-cyclopropyl-1,2,4-triazole?
The InChIKey is BWPIHVWLQNOPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c14-9-13-16-15-12(17(13)11-6-7-11)8-10-4-2-1-3-5-10/h10-11H,1-9H2.
What are the key properties of 3-(chloromethyl)-5-(cyclohexylmethyl)-4-cyclopropyl-1,2,4-triazole?
3-(chloromethyl)-5-(cyclohexylmethyl)-4-cyclopropyl-1,2,4-triazole has a molecular weight of 253.78 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(cyclohexylmethyl)-4-cyclopropyl-1,2,4-triazole is sourced from PubChem (CID 115397776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).