3-(chloromethyl)-4-(2-methoxyethyl)-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole

C16H20ClN3O — CID 107127923

IUPAC3-(chloromethyl)-4-(2-methoxyethyl)-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole
SMILESCOCCn1c(CCl)nnc1C1CCc2ccccc2C1
InChIInChI=1S/C16H20ClN3O/c1-21-9-8-20-15(11-17)18-19-16(20)14-7-6-12-4-2-3-5-13(12)10-14/h2-5,14H,6-11H2,1H3
InChIKeyJLARNIVEMWYILZ-UHFFFAOYSA-N
MW305.81 g/mol
LogP2.94
Rot. Bonds5

About 3-(chloromethyl)-4-(2-methoxyethyl)-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole

3-(chloromethyl)-4-(2-methoxyethyl)-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole (PubChem CID 107127923) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 3-(chloromethyl)-4-(2-methoxyethyl)-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-(2-methoxyethyl)-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole
PubChem CID107127923
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name3-(chloromethyl)-4-(2-methoxyethyl)-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole
SMILESCOCCn1c(CCl)nnc1C1CCc2ccccc2C1
InChIInChI=1S/C16H20ClN3O/c1-21-9-8-20-15(11-17)18-19-16(20)14-7-6-12-4-2-3-5-13(12)10-14/h2-5,14H,6-11H2,1H3
InChIKeyJLARNIVEMWYILZ-UHFFFAOYSA-N
XLogP2.94
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 52.94
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

3-(chloromethyl)-5-cyclopentyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397530
3-(chloromethyl)-5-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 113301866
3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-phenylpropyl)-1,2,4-triazole
CID 115397497
3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole
CID 115398261
3-(bromomethyl)-5-cyclooctyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 113302276
3-(chloromethyl)-5-(2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397456
3-(bromomethyl)-4-(2-methoxyethyl)-5-(2-phenylcyclopropyl)-1,2,4-triazole
CID 115398926
3-[5-(aminomethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91790687
3-(chloromethyl)-5-[(2,5-dimethylphenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397481
3-(chloromethyl)-4-(2-methoxyethyl)-5-(2-methylpropyl)-1,2,4-triazole
CID 115397522
methyl 3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]propanoate
CID 121340211
3-(2-bromo-3-fluorophenyl)-5-(chloromethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397450

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-(2-methoxyethyl)-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-(2-methoxyethyl)-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole (CID 107127923) is 3-(chloromethyl)-4-(2-methoxyethyl)-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-(2-methoxyethyl)-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-(2-methoxyethyl)-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole is COCCn1c(CCl)nnc1C1CCc2ccccc2C1.
What is the InChIKey of 3-(chloromethyl)-4-(2-methoxyethyl)-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole?
The InChIKey is JLARNIVEMWYILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-21-9-8-20-15(11-17)18-19-16(20)14-7-6-12-4-2-3-5-13(12)10-14/h2-5,14H,6-11H2,1H3.
What are the key properties of 3-(chloromethyl)-4-(2-methoxyethyl)-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole?
3-(chloromethyl)-4-(2-methoxyethyl)-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole has a molecular weight of 305.81 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-(2-methoxyethyl)-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole is sourced from PubChem (CID 107127923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).