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

C16H21ClFN3 — CID 66035477

IUPAC5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1ncnc1CC(CCl)Cc1ccc(F)cc1
InChIInChI=1S/C16H21ClFN3/c1-12(2)10-21-16(19-11-20-21)8-14(9-17)7-13-3-5-15(18)6-4-13/h3-6,11-12,14H,7-10H2,1-2H3
InChIKeyGVBDBLRRYNFSEQ-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.71
Rot. Bonds7

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

5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole (PubChem CID 66035477) has the molecular formula C16H21ClFN3 and a molecular weight of 309.82 g/mol. Its IUPAC name is 5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole
PubChem CID66035477
Molecular FormulaC16H21ClFN3
Molecular Weight309.82 g/mol
Exact Mass309.14
IUPAC Name5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1ncnc1CC(CCl)Cc1ccc(F)cc1
InChIInChI=1S/C16H21ClFN3/c1-12(2)10-21-16(19-11-20-21)8-14(9-17)7-13-3-5-15(18)6-4-13/h3-6,11-12,14H,7-10H2,1-2H3
InChIKeyGVBDBLRRYNFSEQ-UHFFFAOYSA-N
XLogP3.71
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.71
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-(4-fluorophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole (CID 66035477) is 5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole is CC(C)Cn1ncnc1CC(CCl)Cc1ccc(F)cc1.
What is the InChIKey of 5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is GVBDBLRRYNFSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3/c1-12(2)10-21-16(19-11-20-21)8-14(9-17)7-13-3-5-15(18)6-4-13/h3-6,11-12,14H,7-10H2,1-2H3.
What are the key properties of 5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole?
5-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 309.82 g/mol, XLogP of 3.71, 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-(4-fluorophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 66035477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).