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

C11H18ClN3O — CID 115397530

IUPAC3-(chloromethyl)-5-cyclopentyl-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1c(CCl)nnc1C1CCCC1
InChIInChI=1S/C11H18ClN3O/c1-16-7-6-15-10(8-12)13-14-11(15)9-4-2-3-5-9/h9H,2-8H2,1H3
InChIKeyUSFCZCCQUAQGKL-UHFFFAOYSA-N
MW243.74 g/mol
LogP2.32
Rot. Bonds5

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

3-(chloromethyl)-5-cyclopentyl-4-(2-methoxyethyl)-1,2,4-triazole (PubChem CID 115397530) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is 3-(chloromethyl)-5-cyclopentyl-4-(2-methoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-cyclopentyl-4-(2-methoxyethyl)-1,2,4-triazole
PubChem CID115397530
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC Name3-(chloromethyl)-5-cyclopentyl-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1c(CCl)nnc1C1CCCC1
InChIInChI=1S/C11H18ClN3O/c1-16-7-6-15-10(8-12)13-14-11(15)9-4-2-3-5-9/h9H,2-8H2,1H3
InChIKeyUSFCZCCQUAQGKL-UHFFFAOYSA-N
XLogP2.32
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 52.32
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-(bromomethyl)-5-cyclooctyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 113302276
3-(chloromethyl)-4-(2-methoxyethyl)-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole
CID 107127923
3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole
CID 115398261
3-(chloromethyl)-5-cycloheptyl-4-(2-methylpropyl)-1,2,4-triazole
CID 115398555
3-cyclopentyl-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391255
3-[5-(aminomethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91790687
3-(chloromethyl)-4-(2-methoxyethyl)-5-(2-methylpropyl)-1,2,4-triazole
CID 115397522
3-(7-bicyclo[4.1.0]heptanyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
CID 115398353
3-[5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 113302283
3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-triazole
CID 115397428
6-chloro-2-cyclohexyl-1-(2-methoxyethyl)benzimidazole
CID 46309125
3-(bromomethyl)-4-(2-methoxyethyl)-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 104622996

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-cyclopentyl-4-(2-methoxyethyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-cyclopentyl-4-(2-methoxyethyl)-1,2,4-triazole (CID 115397530) is 3-(chloromethyl)-5-cyclopentyl-4-(2-methoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-cyclopentyl-4-(2-methoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-cyclopentyl-4-(2-methoxyethyl)-1,2,4-triazole is COCCn1c(CCl)nnc1C1CCCC1.
What is the InChIKey of 3-(chloromethyl)-5-cyclopentyl-4-(2-methoxyethyl)-1,2,4-triazole?
The InChIKey is USFCZCCQUAQGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-16-7-6-15-10(8-12)13-14-11(15)9-4-2-3-5-9/h9H,2-8H2,1H3.
What are the key properties of 3-(chloromethyl)-5-cyclopentyl-4-(2-methoxyethyl)-1,2,4-triazole?
3-(chloromethyl)-5-cyclopentyl-4-(2-methoxyethyl)-1,2,4-triazole has a molecular weight of 243.74 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-cyclopentyl-4-(2-methoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 115397530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).