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

C10H18ClN3O — CID 115398551

IUPAC3-(chloromethyl)-5-(ethoxymethyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCCOCc1nnc(CCl)n1CC(C)C
InChIInChI=1S/C10H18ClN3O/c1-4-15-7-10-13-12-9(5-11)14(10)6-8(2)3/h8H,4-7H2,1-3H3
InChIKeyJKLVNPJKKJFCME-UHFFFAOYSA-N
MW231.73 g/mol
LogP2.21
Rot. Bonds6

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

3-(chloromethyl)-5-(ethoxymethyl)-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 115398551) has the molecular formula C10H18ClN3O and a molecular weight of 231.73 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(ethoxymethyl)-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(ethoxymethyl)-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID115398551
Molecular FormulaC10H18ClN3O
Molecular Weight231.73 g/mol
Exact Mass231.11
IUPAC Name3-(chloromethyl)-5-(ethoxymethyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCCOCc1nnc(CCl)n1CC(C)C
InChIInChI=1S/C10H18ClN3O/c1-4-15-7-10-13-12-9(5-11)14(10)6-8(2)3/h8H,4-7H2,1-3H3
InChIKeyJKLVNPJKKJFCME-UHFFFAOYSA-N
XLogP2.21
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.73
LogP ≤ 52.21
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-(2-methylpropyl)-5-(propoxymethyl)-1,2,4-triazole
CID 107944088
[5-(ethoxymethyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 115397142
3-(chloromethyl)-5-(2-methoxyethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398622
3-(chloromethyl)-4-cyclopropyl-5-(ethoxymethyl)-1,2,4-triazole
CID 115397709
3-(chloromethyl)-4-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazole
CID 115398650
3-(chloromethyl)-5-(1-ethylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302199
[5-(3-ethoxypropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112594107
3-(chloromethyl)-4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazole
CID 104523057
3-(chloromethyl)-5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398690
3-(chloromethyl)-5-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115398566
3-(chloromethyl)-5-[(3-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115398657
3-(chloromethyl)-5-(2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398656

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(ethoxymethyl)-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(ethoxymethyl)-4-(2-methylpropyl)-1,2,4-triazole (CID 115398551) is 3-(chloromethyl)-5-(ethoxymethyl)-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(ethoxymethyl)-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(ethoxymethyl)-4-(2-methylpropyl)-1,2,4-triazole is CCOCc1nnc(CCl)n1CC(C)C.
What is the InChIKey of 3-(chloromethyl)-5-(ethoxymethyl)-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is JKLVNPJKKJFCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3O/c1-4-15-7-10-13-12-9(5-11)14(10)6-8(2)3/h8H,4-7H2,1-3H3.
What are the key properties of 3-(chloromethyl)-5-(ethoxymethyl)-4-(2-methylpropyl)-1,2,4-triazole?
3-(chloromethyl)-5-(ethoxymethyl)-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 231.73 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(ethoxymethyl)-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 115398551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).