4-(chloromethyl)-1-[3-(4-fluorophenoxy)propyl]triazole

C12H13ClFN3O — CID 55067098

IUPAC4-(chloromethyl)-1-[3-(4-fluorophenoxy)propyl]triazole
SMILESFc1ccc(OCCCn2cc(CCl)nn2)cc1
InChIInChI=1S/C12H13ClFN3O/c13-8-11-9-17(16-15-11)6-1-7-18-12-4-2-10(14)3-5-12/h2-5,9H,1,6-8H2
InChIKeyNKBXOJXWCBZDPN-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.63
Rot. Bonds6

About 4-(chloromethyl)-1-[3-(4-fluorophenoxy)propyl]triazole

4-(chloromethyl)-1-[3-(4-fluorophenoxy)propyl]triazole (PubChem CID 55067098) has the molecular formula C12H13ClFN3O and a molecular weight of 269.71 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[3-(4-fluorophenoxy)propyl]triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-[3-(4-fluorophenoxy)propyl]triazole
PubChem CID55067098
Molecular FormulaC12H13ClFN3O
Molecular Weight269.71 g/mol
Exact Mass269.07
IUPAC Name4-(chloromethyl)-1-[3-(4-fluorophenoxy)propyl]triazole
SMILESFc1ccc(OCCCn2cc(CCl)nn2)cc1
InChIInChI=1S/C12H13ClFN3O/c13-8-11-9-17(16-15-11)6-1-7-18-12-4-2-10(14)3-5-12/h2-5,9H,1,6-8H2
InChIKeyNKBXOJXWCBZDPN-UHFFFAOYSA-N
XLogP2.63
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.63
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 4-(chloromethyl)-1-[3-(4-fluorophenoxy)propyl]triazole?
The IUPAC name of 4-(chloromethyl)-1-[3-(4-fluorophenoxy)propyl]triazole (CID 55067098) is 4-(chloromethyl)-1-[3-(4-fluorophenoxy)propyl]triazole.
What is the SMILES notation for 4-(chloromethyl)-1-[3-(4-fluorophenoxy)propyl]triazole?
The canonical SMILES for 4-(chloromethyl)-1-[3-(4-fluorophenoxy)propyl]triazole is Fc1ccc(OCCCn2cc(CCl)nn2)cc1.
What is the InChIKey of 4-(chloromethyl)-1-[3-(4-fluorophenoxy)propyl]triazole?
The InChIKey is NKBXOJXWCBZDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O/c13-8-11-9-17(16-15-11)6-1-7-18-12-4-2-10(14)3-5-12/h2-5,9H,1,6-8H2.
What are the key properties of 4-(chloromethyl)-1-[3-(4-fluorophenoxy)propyl]triazole?
4-(chloromethyl)-1-[3-(4-fluorophenoxy)propyl]triazole has a molecular weight of 269.71 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[3-(4-fluorophenoxy)propyl]triazole is sourced from PubChem (CID 55067098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).