5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-propyl-1,2,4-triazole

C15H19ClFN3 — CID 66048795

IUPAC5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-propyl-1,2,4-triazole
SMILESCCCn1ncnc1CC(CCl)Cc1cccc(F)c1
InChIInChI=1S/C15H19ClFN3/c1-2-6-20-15(18-11-19-20)9-13(10-16)7-12-4-3-5-14(17)8-12/h3-5,8,11,13H,2,6-7,9-10H2,1H3
InChIKeyDYJWWTSGSHWYQK-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.47
Rot. Bonds7

About 5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-propyl-1,2,4-triazole

5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-propyl-1,2,4-triazole (PubChem CID 66048795) has the molecular formula C15H19ClFN3 and a molecular weight of 295.79 g/mol. Its IUPAC name is 5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-propyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-propyl-1,2,4-triazole
PubChem CID66048795
Molecular FormulaC15H19ClFN3
Molecular Weight295.79 g/mol
Exact Mass295.13
IUPAC Name5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-propyl-1,2,4-triazole
SMILESCCCn1ncnc1CC(CCl)Cc1cccc(F)c1
InChIInChI=1S/C15H19ClFN3/c1-2-6-20-15(18-11-19-20)9-13(10-16)7-12-4-3-5-14(17)8-12/h3-5,8,11,13H,2,6-7,9-10H2,1H3
InChIKeyDYJWWTSGSHWYQK-UHFFFAOYSA-N
XLogP3.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-propyl-1,2,4-triazole?
The IUPAC name of 5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-propyl-1,2,4-triazole (CID 66048795) is 5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-propyl-1,2,4-triazole.
What is the SMILES notation for 5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-propyl-1,2,4-triazole?
The canonical SMILES for 5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-propyl-1,2,4-triazole is CCCn1ncnc1CC(CCl)Cc1cccc(F)c1.
What is the InChIKey of 5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-propyl-1,2,4-triazole?
The InChIKey is DYJWWTSGSHWYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3/c1-2-6-20-15(18-11-19-20)9-13(10-16)7-12-4-3-5-14(17)8-12/h3-5,8,11,13H,2,6-7,9-10H2,1H3.
What are the key properties of 5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-propyl-1,2,4-triazole?
5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-propyl-1,2,4-triazole has a molecular weight of 295.79 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-propyl-1,2,4-triazole is sourced from PubChem (CID 66048795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).