3-(chloromethyl)-5-(3-ethoxypropyl)-4-propan-2-yl-1,2,4-triazole

C11H20ClN3O — CID 115397666

IUPAC3-(chloromethyl)-5-(3-ethoxypropyl)-4-propan-2-yl-1,2,4-triazole
SMILESCCOCCCc1nnc(CCl)n1C(C)C
InChIInChI=1S/C11H20ClN3O/c1-4-16-7-5-6-10-13-14-11(8-12)15(10)9(2)3/h9H,4-8H2,1-3H3
InChIKeyOLLQZZSJXNMHGA-UHFFFAOYSA-N
MW245.75 g/mol
LogP2.57
Rot. Bonds7

About 3-(chloromethyl)-5-(3-ethoxypropyl)-4-propan-2-yl-1,2,4-triazole

3-(chloromethyl)-5-(3-ethoxypropyl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 115397666) has the molecular formula C11H20ClN3O and a molecular weight of 245.75 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(3-ethoxypropyl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(3-ethoxypropyl)-4-propan-2-yl-1,2,4-triazole
PubChem CID115397666
Molecular FormulaC11H20ClN3O
Molecular Weight245.75 g/mol
Exact Mass245.13
IUPAC Name3-(chloromethyl)-5-(3-ethoxypropyl)-4-propan-2-yl-1,2,4-triazole
SMILESCCOCCCc1nnc(CCl)n1C(C)C
InChIInChI=1S/C11H20ClN3O/c1-4-16-7-5-6-10-13-14-11(8-12)15(10)9(2)3/h9H,4-8H2,1-3H3
InChIKeyOLLQZZSJXNMHGA-UHFFFAOYSA-N
XLogP2.57
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(3-ethoxypropyl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(3-ethoxypropyl)-4-propan-2-yl-1,2,4-triazole (CID 115397666) is 3-(chloromethyl)-5-(3-ethoxypropyl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(3-ethoxypropyl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(3-ethoxypropyl)-4-propan-2-yl-1,2,4-triazole is CCOCCCc1nnc(CCl)n1C(C)C.
What is the InChIKey of 3-(chloromethyl)-5-(3-ethoxypropyl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is OLLQZZSJXNMHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN3O/c1-4-16-7-5-6-10-13-14-11(8-12)15(10)9(2)3/h9H,4-8H2,1-3H3.
What are the key properties of 3-(chloromethyl)-5-(3-ethoxypropyl)-4-propan-2-yl-1,2,4-triazole?
3-(chloromethyl)-5-(3-ethoxypropyl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 245.75 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(3-ethoxypropyl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 115397666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).