1-[2-(4-chlorophenyl)-2-fluoro-3-(triazol-1-yl)propyl]triazole

C13H12ClFN6 — CID 70502061

IUPAC1-[2-(4-chlorophenyl)-2-fluoro-3-(triazol-1-yl)propyl]triazole
SMILESFC(Cn1ccnn1)(Cn1ccnn1)c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClFN6/c14-12-3-1-11(2-4-12)13(15,9-20-7-5-16-18-20)10-21-8-6-17-19-21/h1-8H,9-10H2
InChIKeyXVPDZYVLFAFHRB-UHFFFAOYSA-N
MW306.73 g/mol
LogP2.09
Rot. Bonds5

About 1-[2-(4-chlorophenyl)-2-fluoro-3-(triazol-1-yl)propyl]triazole

1-[2-(4-chlorophenyl)-2-fluoro-3-(triazol-1-yl)propyl]triazole (PubChem CID 70502061) has the molecular formula C13H12ClFN6 and a molecular weight of 306.73 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-fluoro-3-(triazol-1-yl)propyl]triazole.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-fluoro-3-(triazol-1-yl)propyl]triazole
PubChem CID70502061
Molecular FormulaC13H12ClFN6
Molecular Weight306.73 g/mol
Exact Mass306.08
IUPAC Name1-[2-(4-chlorophenyl)-2-fluoro-3-(triazol-1-yl)propyl]triazole
SMILESFC(Cn1ccnn1)(Cn1ccnn1)c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClFN6/c14-12-3-1-11(2-4-12)13(15,9-20-7-5-16-18-20)10-21-8-6-17-19-21/h1-8H,9-10H2
InChIKeyXVPDZYVLFAFHRB-UHFFFAOYSA-N
XLogP2.09
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.73
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-fluoro-3-(triazol-1-yl)propyl]triazole?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-fluoro-3-(triazol-1-yl)propyl]triazole (CID 70502061) is 1-[2-(4-chlorophenyl)-2-fluoro-3-(triazol-1-yl)propyl]triazole.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-fluoro-3-(triazol-1-yl)propyl]triazole?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-fluoro-3-(triazol-1-yl)propyl]triazole is FC(Cn1ccnn1)(Cn1ccnn1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-fluoro-3-(triazol-1-yl)propyl]triazole?
The InChIKey is XVPDZYVLFAFHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN6/c14-12-3-1-11(2-4-12)13(15,9-20-7-5-16-18-20)10-21-8-6-17-19-21/h1-8H,9-10H2.
What are the key properties of 1-[2-(4-chlorophenyl)-2-fluoro-3-(triazol-1-yl)propyl]triazole?
1-[2-(4-chlorophenyl)-2-fluoro-3-(triazol-1-yl)propyl]triazole has a molecular weight of 306.73 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-fluoro-3-(triazol-1-yl)propyl]triazole is sourced from PubChem (CID 70502061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).