4-(chloromethyl)-5-methyl-2-(oxan-2-yl)benzotriazole

C13H16ClN3O — CID 142521980

IUPAC4-(chloromethyl)-5-methyl-2-(oxan-2-yl)benzotriazole
SMILESCc1ccc2nn(C3CCCCO3)nc2c1CCl
InChIInChI=1S/C13H16ClN3O/c1-9-5-6-11-13(10(9)8-14)16-17(15-11)12-4-2-3-7-18-12/h5-6,12H,2-4,7-8H2,1H3
InChIKeyCSRYBZVSLKMDEK-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.18
Rot. Bonds2

About 4-(chloromethyl)-5-methyl-2-(oxan-2-yl)benzotriazole

4-(chloromethyl)-5-methyl-2-(oxan-2-yl)benzotriazole (PubChem CID 142521980) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 4-(chloromethyl)-5-methyl-2-(oxan-2-yl)benzotriazole.

Molecular Properties

Compound Name4-(chloromethyl)-5-methyl-2-(oxan-2-yl)benzotriazole
PubChem CID142521980
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name4-(chloromethyl)-5-methyl-2-(oxan-2-yl)benzotriazole
SMILESCc1ccc2nn(C3CCCCO3)nc2c1CCl
InChIInChI=1S/C13H16ClN3O/c1-9-5-6-11-13(10(9)8-14)16-17(15-11)12-4-2-3-7-18-12/h5-6,12H,2-4,7-8H2,1H3
InChIKeyCSRYBZVSLKMDEK-UHFFFAOYSA-N
XLogP3.18
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-methyl-2-(oxan-2-yl)benzotriazole?
The IUPAC name of 4-(chloromethyl)-5-methyl-2-(oxan-2-yl)benzotriazole (CID 142521980) is 4-(chloromethyl)-5-methyl-2-(oxan-2-yl)benzotriazole.
What is the SMILES notation for 4-(chloromethyl)-5-methyl-2-(oxan-2-yl)benzotriazole?
The canonical SMILES for 4-(chloromethyl)-5-methyl-2-(oxan-2-yl)benzotriazole is Cc1ccc2nn(C3CCCCO3)nc2c1CCl.
What is the InChIKey of 4-(chloromethyl)-5-methyl-2-(oxan-2-yl)benzotriazole?
The InChIKey is CSRYBZVSLKMDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-9-5-6-11-13(10(9)8-14)16-17(15-11)12-4-2-3-7-18-12/h5-6,12H,2-4,7-8H2,1H3.
What are the key properties of 4-(chloromethyl)-5-methyl-2-(oxan-2-yl)benzotriazole?
4-(chloromethyl)-5-methyl-2-(oxan-2-yl)benzotriazole has a molecular weight of 265.74 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-methyl-2-(oxan-2-yl)benzotriazole is sourced from PubChem (CID 142521980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).