4-(bromomethyl)-1-(2-ethylsulfonylethyl)triazole

C7H12BrN3O2S — CID 62400113

IUPAC4-(bromomethyl)-1-(2-ethylsulfonylethyl)triazole
SMILESCCS(=O)(=O)CCn1cc(CBr)nn1
InChIInChI=1S/C7H12BrN3O2S/c1-2-14(12,13)4-3-11-6-7(5-8)9-10-11/h6H,2-5H2,1H3
InChIKeyZNEYJENTHZCUDW-UHFFFAOYSA-N
MW282.16 g/mol
LogP0.61
Rot. Bonds5

About 4-(bromomethyl)-1-(2-ethylsulfonylethyl)triazole

4-(bromomethyl)-1-(2-ethylsulfonylethyl)triazole (PubChem CID 62400113) has the molecular formula C7H12BrN3O2S and a molecular weight of 282.16 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(2-ethylsulfonylethyl)triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-(2-ethylsulfonylethyl)triazole
PubChem CID62400113
Molecular FormulaC7H12BrN3O2S
Molecular Weight282.16 g/mol
Exact Mass280.98
IUPAC Name4-(bromomethyl)-1-(2-ethylsulfonylethyl)triazole
SMILESCCS(=O)(=O)CCn1cc(CBr)nn1
InChIInChI=1S/C7H12BrN3O2S/c1-2-14(12,13)4-3-11-6-7(5-8)9-10-11/h6H,2-5H2,1H3
InChIKeyZNEYJENTHZCUDW-UHFFFAOYSA-N
XLogP0.61
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.16
LogP ≤ 50.61
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

N-[[1-(2-ethylsulfonylethyl)triazol-4-yl]methyl]propan-1-amine
CID 66194117
4-[1-(2-ethylsulfonylethyl)triazol-4-yl]butan-1-amine
CID 113424701
4-(bromomethyl)-1-ethyltriazole
CID 62400485
1-[1-(2-ethylsulfonylethyl)triazol-4-yl]propan-1-amine
CID 106227430
4-(bromomethyl)-1-[(1-methyltriazol-4-yl)methyl]triazole
CID 107052782
4-(bromomethyl)-1-(4,4,4-trifluorobutyl)triazole
CID 115518156
2-[1-(2-ethylsulfonylethyl)triazol-4-yl]quinoxaline
CID 146144437
3-[1-(2-methylsulfonylethyl)triazol-4-yl]propan-1-amine
CID 106220688
1-[1-(2-propylsulfonylethyl)triazol-4-yl]ethanamine
CID 106729351
4-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]triazole
CID 82877316
4-[1-(3-oxobutyl)triazol-4-yl]butan-2-one
CID 58003253
4-(bromomethyl)-1-(cyclopentylmethyl)triazole
CID 62400118

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(2-ethylsulfonylethyl)triazole?
The IUPAC name of 4-(bromomethyl)-1-(2-ethylsulfonylethyl)triazole (CID 62400113) is 4-(bromomethyl)-1-(2-ethylsulfonylethyl)triazole.
What is the SMILES notation for 4-(bromomethyl)-1-(2-ethylsulfonylethyl)triazole?
The canonical SMILES for 4-(bromomethyl)-1-(2-ethylsulfonylethyl)triazole is CCS(=O)(=O)CCn1cc(CBr)nn1.
What is the InChIKey of 4-(bromomethyl)-1-(2-ethylsulfonylethyl)triazole?
The InChIKey is ZNEYJENTHZCUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrN3O2S/c1-2-14(12,13)4-3-11-6-7(5-8)9-10-11/h6H,2-5H2,1H3.
What are the key properties of 4-(bromomethyl)-1-(2-ethylsulfonylethyl)triazole?
4-(bromomethyl)-1-(2-ethylsulfonylethyl)triazole has a molecular weight of 282.16 g/mol, XLogP of 0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(2-ethylsulfonylethyl)triazole is sourced from PubChem (CID 62400113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).