1-[1-chloro-3-(4-fluorophenyl)-2-phenylpropyl]-1,2,4-triazole

C17H15ClFN3 — CID 19792208

IUPAC1-[1-chloro-3-(4-fluorophenyl)-2-phenylpropyl]-1,2,4-triazole
SMILESFc1ccc(CC(c2ccccc2)C(Cl)n2cncn2)cc1
InChIInChI=1S/C17H15ClFN3/c18-17(22-12-20-11-21-22)16(14-4-2-1-3-5-14)10-13-6-8-15(19)9-7-13/h1-9,11-12,16-17H,10H2
InChIKeyMGVDTECVJKBWIX-UHFFFAOYSA-N
MW315.78 g/mol
LogP4.18
Rot. Bonds5

About 1-[1-chloro-3-(4-fluorophenyl)-2-phenylpropyl]-1,2,4-triazole

1-[1-chloro-3-(4-fluorophenyl)-2-phenylpropyl]-1,2,4-triazole (PubChem CID 19792208) has the molecular formula C17H15ClFN3 and a molecular weight of 315.78 g/mol. Its IUPAC name is 1-[1-chloro-3-(4-fluorophenyl)-2-phenylpropyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[1-chloro-3-(4-fluorophenyl)-2-phenylpropyl]-1,2,4-triazole
PubChem CID19792208
Molecular FormulaC17H15ClFN3
Molecular Weight315.78 g/mol
Exact Mass315.09
IUPAC Name1-[1-chloro-3-(4-fluorophenyl)-2-phenylpropyl]-1,2,4-triazole
SMILESFc1ccc(CC(c2ccccc2)C(Cl)n2cncn2)cc1
InChIInChI=1S/C17H15ClFN3/c18-17(22-12-20-11-21-22)16(14-4-2-1-3-5-14)10-13-6-8-15(19)9-7-13/h1-9,11-12,16-17H,10H2
InChIKeyMGVDTECVJKBWIX-UHFFFAOYSA-N
XLogP4.18
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 54.18
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 1-[1-chloro-3-(4-fluorophenyl)-2-phenylpropyl]-1,2,4-triazole?
The IUPAC name of 1-[1-chloro-3-(4-fluorophenyl)-2-phenylpropyl]-1,2,4-triazole (CID 19792208) is 1-[1-chloro-3-(4-fluorophenyl)-2-phenylpropyl]-1,2,4-triazole.
What is the SMILES notation for 1-[1-chloro-3-(4-fluorophenyl)-2-phenylpropyl]-1,2,4-triazole?
The canonical SMILES for 1-[1-chloro-3-(4-fluorophenyl)-2-phenylpropyl]-1,2,4-triazole is Fc1ccc(CC(c2ccccc2)C(Cl)n2cncn2)cc1.
What is the InChIKey of 1-[1-chloro-3-(4-fluorophenyl)-2-phenylpropyl]-1,2,4-triazole?
The InChIKey is MGVDTECVJKBWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3/c18-17(22-12-20-11-21-22)16(14-4-2-1-3-5-14)10-13-6-8-15(19)9-7-13/h1-9,11-12,16-17H,10H2.
What are the key properties of 1-[1-chloro-3-(4-fluorophenyl)-2-phenylpropyl]-1,2,4-triazole?
1-[1-chloro-3-(4-fluorophenyl)-2-phenylpropyl]-1,2,4-triazole has a molecular weight of 315.78 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-3-(4-fluorophenyl)-2-phenylpropyl]-1,2,4-triazole is sourced from PubChem (CID 19792208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).