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

C10H18ClN3O2S — CID 104523057

IUPAC3-(chloromethyl)-4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazole
SMILESCC(C)Cn1c(CCl)nnc1C(C)S(C)(=O)=O
InChIInChI=1S/C10H18ClN3O2S/c1-7(2)6-14-9(5-11)12-13-10(14)8(3)17(4,15)16/h7-8H,5-6H2,1-4H3
InChIKeyJYMGIIALPGAAAT-UHFFFAOYSA-N
MW279.79 g/mol
LogP1.78
Rot. Bonds5

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

3-(chloromethyl)-4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazole (PubChem CID 104523057) has the molecular formula C10H18ClN3O2S and a molecular weight of 279.79 g/mol. Its IUPAC name is 3-(chloromethyl)-4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazole
PubChem CID104523057
Molecular FormulaC10H18ClN3O2S
Molecular Weight279.79 g/mol
Exact Mass279.08
IUPAC Name3-(chloromethyl)-4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazole
SMILESCC(C)Cn1c(CCl)nnc1C(C)S(C)(=O)=O
InChIInChI=1S/C10H18ClN3O2S/c1-7(2)6-14-9(5-11)12-13-10(14)8(3)17(4,15)16/h7-8H,5-6H2,1-4H3
InChIKeyJYMGIIALPGAAAT-UHFFFAOYSA-N
XLogP1.78
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.79
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-4-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazole
CID 115398650
3-(chloromethyl)-4-(2-methylpropyl)-5-(3-methylsulfonylphenyl)-1,2,4-triazole
CID 115398659
3-(chloromethyl)-5-(2-methoxyethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398622
3-(chloromethyl)-5-(ethoxymethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398551
3-(chloromethyl)-5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398690
5-(1-methylsulfonylethyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
CID 104523111
3-(chloromethyl)-4-(2-methylpropyl)-5-(propoxymethyl)-1,2,4-triazole
CID 107944088
3-(chloromethyl)-5-cycloheptyl-4-(2-methylpropyl)-1,2,4-triazole
CID 115398555
3-(3-bicyclo[3.1.0]hexanyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398672
3-(chloromethyl)-5-(2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398656
3-(chloromethyl)-5-(1-ethylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302199
3-(chloromethyl)-5-(4-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302170

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazole (CID 104523057) is 3-(chloromethyl)-4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazole is CC(C)Cn1c(CCl)nnc1C(C)S(C)(=O)=O.
What is the InChIKey of 3-(chloromethyl)-4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazole?
The InChIKey is JYMGIIALPGAAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3O2S/c1-7(2)6-14-9(5-11)12-13-10(14)8(3)17(4,15)16/h7-8H,5-6H2,1-4H3.
What are the key properties of 3-(chloromethyl)-4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazole?
3-(chloromethyl)-4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazole has a molecular weight of 279.79 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-(2-methylpropyl)-5-(1-methylsulfonylethyl)-1,2,4-triazole is sourced from PubChem (CID 104523057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).