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

C14H17ClFN3 — CID 66033271

IUPAC5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-ethyl-1,2,4-triazole
SMILESCCn1ncnc1CC(CCl)Cc1ccc(F)cc1
InChIInChI=1S/C14H17ClFN3/c1-2-19-14(17-10-18-19)8-12(9-15)7-11-3-5-13(16)6-4-11/h3-6,10,12H,2,7-9H2,1H3
InChIKeyWMAOTIRQHVKVOU-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.08
Rot. Bonds6

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

5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-ethyl-1,2,4-triazole (PubChem CID 66033271) has the molecular formula C14H17ClFN3 and a molecular weight of 281.76 g/mol. Its IUPAC name is 5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-ethyl-1,2,4-triazole
PubChem CID66033271
Molecular FormulaC14H17ClFN3
Molecular Weight281.76 g/mol
Exact Mass281.11
IUPAC Name5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-ethyl-1,2,4-triazole
SMILESCCn1ncnc1CC(CCl)Cc1ccc(F)cc1
InChIInChI=1S/C14H17ClFN3/c1-2-19-14(17-10-18-19)8-12(9-15)7-11-3-5-13(16)6-4-11/h3-6,10,12H,2,7-9H2,1H3
InChIKeyWMAOTIRQHVKVOU-UHFFFAOYSA-N
XLogP3.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-(4-fluorophenyl)heptyl]-1,2,4-triazole
CID 25170867
1-[(3R)-3-(4-fluorophenyl)pentyl]-1,2,4-triazole
CID 25170662
1-[(3S)-3-(4-fluorophenyl)pentyl]-1,2,4-triazole
CID 25170663
1-[(3R)-3-(4-fluorophenyl)hexyl]-1,2,4-triazole
CID 25170668
1-[(3S)-3-(4-fluorophenyl)heptyl]-1,2,4-triazole
CID 25170868
1-Methyl-3-phenethyl-1,2,4-triazole
CID 374341
1-[(3S)-3-(4-fluorophenyl)hexyl]-1,2,4-triazole
CID 25170669
1-Methyl-5-phenethyl-1,2,4-triazole
CID 374343
1-Methyl-3-(2-phenylethyl)-1,2,4-triazole;hydrochloride
CID 374340
1-Methyl-5-(2-phenylethyl)-1,2,4-triazole;hydrochloride
CID 374342
5-(2-chloro-4-fluorobenzyl)-3-isopropyl-1-methyl-1H-1,2,4-triazole
CID 72865016
1-butyl-5-(2,3,4-trifluorobenzyl)-1H-1,2,4-triazole
CID 72877794

Frequently Asked Questions

What is the IUPAC name of 5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-ethyl-1,2,4-triazole?
The IUPAC name of 5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-ethyl-1,2,4-triazole (CID 66033271) is 5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-ethyl-1,2,4-triazole.
What is the SMILES notation for 5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-ethyl-1,2,4-triazole?
The canonical SMILES for 5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-ethyl-1,2,4-triazole is CCn1ncnc1CC(CCl)Cc1ccc(F)cc1.
What is the InChIKey of 5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-ethyl-1,2,4-triazole?
The InChIKey is WMAOTIRQHVKVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3/c1-2-19-14(17-10-18-19)8-12(9-15)7-11-3-5-13(16)6-4-11/h3-6,10,12H,2,7-9H2,1H3.
What are the key properties of 5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-ethyl-1,2,4-triazole?
5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-ethyl-1,2,4-triazole has a molecular weight of 281.76 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-ethyl-1,2,4-triazole is sourced from PubChem (CID 66033271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).