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

C11H20ClN3O2 — CID 115397428

IUPAC3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-triazole
SMILESCOCCn1c(CCl)nnc1CC(C)COC
InChIInChI=1S/C11H20ClN3O2/c1-9(8-17-3)6-10-13-14-11(7-12)15(10)4-5-16-2/h9H,4-8H2,1-3H3
InChIKeyMGFUNUXDQLDOOZ-UHFFFAOYSA-N
MW261.75 g/mol
LogP1.49
Rot. Bonds8

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

3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-triazole (PubChem CID 115397428) has the molecular formula C11H20ClN3O2 and a molecular weight of 261.75 g/mol. Its IUPAC name is 3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-triazole
PubChem CID115397428
Molecular FormulaC11H20ClN3O2
Molecular Weight261.75 g/mol
Exact Mass261.12
IUPAC Name3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-triazole
SMILESCOCCn1c(CCl)nnc1CC(C)COC
InChIInChI=1S/C11H20ClN3O2/c1-9(8-17-3)6-10-13-14-11(7-12)15(10)4-5-16-2/h9H,4-8H2,1-3H3
InChIKeyMGFUNUXDQLDOOZ-UHFFFAOYSA-N
XLogP1.49
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-triazole (CID 115397428) is 3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-triazole is COCCn1c(CCl)nnc1CC(C)COC.
What is the InChIKey of 3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-triazole?
The InChIKey is MGFUNUXDQLDOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN3O2/c1-9(8-17-3)6-10-13-14-11(7-12)15(10)4-5-16-2/h9H,4-8H2,1-3H3.
What are the key properties of 3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-triazole?
3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-triazole has a molecular weight of 261.75 g/mol, XLogP of 1.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-(2-methoxyethyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 115397428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).