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

C9H14ClN3O — CID 115397709

IUPAC3-(chloromethyl)-4-cyclopropyl-5-(ethoxymethyl)-1,2,4-triazole
SMILESCCOCc1nnc(CCl)n1C1CC1
InChIInChI=1S/C9H14ClN3O/c1-2-14-6-9-12-11-8(5-10)13(9)7-3-4-7/h7H,2-6H2,1H3
InChIKeyILFSNOKKCVYSIG-UHFFFAOYSA-N
MW215.68 g/mol
LogP1.89
Rot. Bonds5

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

3-(chloromethyl)-4-cyclopropyl-5-(ethoxymethyl)-1,2,4-triazole (PubChem CID 115397709) has the molecular formula C9H14ClN3O and a molecular weight of 215.68 g/mol. Its IUPAC name is 3-(chloromethyl)-4-cyclopropyl-5-(ethoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-cyclopropyl-5-(ethoxymethyl)-1,2,4-triazole
PubChem CID115397709
Molecular FormulaC9H14ClN3O
Molecular Weight215.68 g/mol
Exact Mass215.08
IUPAC Name3-(chloromethyl)-4-cyclopropyl-5-(ethoxymethyl)-1,2,4-triazole
SMILESCCOCc1nnc(CCl)n1C1CC1
InChIInChI=1S/C9H14ClN3O/c1-2-14-6-9-12-11-8(5-10)13(9)7-3-4-7/h7H,2-6H2,1H3
InChIKeyILFSNOKKCVYSIG-UHFFFAOYSA-N
XLogP1.89
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 51.89
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)-4-cyclopropyl-5-(3-methoxypropyl)-1,2,4-triazole
CID 115397748
3-(chloromethyl)-5-(ethoxymethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398551
3-(chloromethyl)-5-(cyclohexylmethyl)-4-cyclopropyl-1,2,4-triazole
CID 115397776
3-(chloromethyl)-4-cyclopropyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazole
CID 115397808
3-(chloromethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115397746
4-cyclopropyl-3-(propoxymethyl)-1H-1,2,4-triazole-5-thione
CID 107939421
3-(chloromethyl)-4-cyclopropyl-5-(2-methylcyclopentyl)-1,2,4-triazole
CID 107186376
2-[[4-cyclopropyl-5-(propoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114018422
8-(chloromethyl)-3-(ethoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 53485966
3-(chloromethyl)-4-cyclopropyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole
CID 113301930
3-(chloromethyl)-4-cyclopropyl-5-(3,5-dichlorophenyl)-1,2,4-triazole
CID 115397763
1-(4-cyclopropyl-5-methoxy-1,2,4-triazol-3-yl)propan-2-amine
CID 83879942

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-cyclopropyl-5-(ethoxymethyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-cyclopropyl-5-(ethoxymethyl)-1,2,4-triazole (CID 115397709) is 3-(chloromethyl)-4-cyclopropyl-5-(ethoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-cyclopropyl-5-(ethoxymethyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-cyclopropyl-5-(ethoxymethyl)-1,2,4-triazole is CCOCc1nnc(CCl)n1C1CC1.
What is the InChIKey of 3-(chloromethyl)-4-cyclopropyl-5-(ethoxymethyl)-1,2,4-triazole?
The InChIKey is ILFSNOKKCVYSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O/c1-2-14-6-9-12-11-8(5-10)13(9)7-3-4-7/h7H,2-6H2,1H3.
What are the key properties of 3-(chloromethyl)-4-cyclopropyl-5-(ethoxymethyl)-1,2,4-triazole?
3-(chloromethyl)-4-cyclopropyl-5-(ethoxymethyl)-1,2,4-triazole has a molecular weight of 215.68 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-cyclopropyl-5-(ethoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 115397709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).