5-(chloromethyl)-1-[3-(methoxymethyl)phenyl]triazole

C11H12ClN3O — CID 107450905

IUPAC5-(chloromethyl)-1-[3-(methoxymethyl)phenyl]triazole
SMILESCOCc1cccc(-n2nncc2CCl)c1
InChIInChI=1S/C11H12ClN3O/c1-16-8-9-3-2-4-10(5-9)15-11(6-12)7-13-14-15/h2-5,7H,6,8H2,1H3
InChIKeyHTYCHZQDXZXWPQ-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.15
Rot. Bonds4

About 5-(chloromethyl)-1-[3-(methoxymethyl)phenyl]triazole

5-(chloromethyl)-1-[3-(methoxymethyl)phenyl]triazole (PubChem CID 107450905) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 5-(chloromethyl)-1-[3-(methoxymethyl)phenyl]triazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-[3-(methoxymethyl)phenyl]triazole
PubChem CID107450905
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name5-(chloromethyl)-1-[3-(methoxymethyl)phenyl]triazole
SMILESCOCc1cccc(-n2nncc2CCl)c1
InChIInChI=1S/C11H12ClN3O/c1-16-8-9-3-2-4-10(5-9)15-11(6-12)7-13-14-15/h2-5,7H,6,8H2,1H3
InChIKeyHTYCHZQDXZXWPQ-UHFFFAOYSA-N
XLogP2.15
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.15
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 5-(chloromethyl)-1-[3-(methoxymethyl)phenyl]triazole?
The IUPAC name of 5-(chloromethyl)-1-[3-(methoxymethyl)phenyl]triazole (CID 107450905) is 5-(chloromethyl)-1-[3-(methoxymethyl)phenyl]triazole.
What is the SMILES notation for 5-(chloromethyl)-1-[3-(methoxymethyl)phenyl]triazole?
The canonical SMILES for 5-(chloromethyl)-1-[3-(methoxymethyl)phenyl]triazole is COCc1cccc(-n2nncc2CCl)c1.
What is the InChIKey of 5-(chloromethyl)-1-[3-(methoxymethyl)phenyl]triazole?
The InChIKey is HTYCHZQDXZXWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c1-16-8-9-3-2-4-10(5-9)15-11(6-12)7-13-14-15/h2-5,7H,6,8H2,1H3.
What are the key properties of 5-(chloromethyl)-1-[3-(methoxymethyl)phenyl]triazole?
5-(chloromethyl)-1-[3-(methoxymethyl)phenyl]triazole has a molecular weight of 237.69 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-[3-(methoxymethyl)phenyl]triazole is sourced from PubChem (CID 107450905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).