4-[3-[3-(4-fluorophenyl)propyl]-1,2,4-triazol-1-yl]benzonitrile

C18H15FN4 — CID 23215066

IUPAC4-[3-[3-(4-fluorophenyl)propyl]-1,2,4-triazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cnc(CCCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C18H15FN4/c19-16-8-4-14(5-9-16)2-1-3-18-21-13-23(22-18)17-10-6-15(12-20)7-11-17/h4-11,13H,1-3H2
InChIKeyFRFDUPUYJDTGRG-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.45
Rot. Bonds5

About 4-[3-[3-(4-fluorophenyl)propyl]-1,2,4-triazol-1-yl]benzonitrile

4-[3-[3-(4-fluorophenyl)propyl]-1,2,4-triazol-1-yl]benzonitrile (PubChem CID 23215066) has the molecular formula C18H15FN4 and a molecular weight of 306.34 g/mol. Its IUPAC name is 4-[3-[3-(4-fluorophenyl)propyl]-1,2,4-triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[3-(4-fluorophenyl)propyl]-1,2,4-triazol-1-yl]benzonitrile
PubChem CID23215066
Molecular FormulaC18H15FN4
Molecular Weight306.34 g/mol
Exact Mass306.13
IUPAC Name4-[3-[3-(4-fluorophenyl)propyl]-1,2,4-triazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cnc(CCCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C18H15FN4/c19-16-8-4-14(5-9-16)2-1-3-18-21-13-23(22-18)17-10-6-15(12-20)7-11-17/h4-11,13H,1-3H2
InChIKeyFRFDUPUYJDTGRG-UHFFFAOYSA-N
XLogP3.45
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(4-fluorophenyl)propyl]-1,2,4-triazol-1-yl]benzonitrile?
The IUPAC name of 4-[3-[3-(4-fluorophenyl)propyl]-1,2,4-triazol-1-yl]benzonitrile (CID 23215066) is 4-[3-[3-(4-fluorophenyl)propyl]-1,2,4-triazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[3-(4-fluorophenyl)propyl]-1,2,4-triazol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[3-(4-fluorophenyl)propyl]-1,2,4-triazol-1-yl]benzonitrile is N#Cc1ccc(-n2cnc(CCCc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 4-[3-[3-(4-fluorophenyl)propyl]-1,2,4-triazol-1-yl]benzonitrile?
The InChIKey is FRFDUPUYJDTGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4/c19-16-8-4-14(5-9-16)2-1-3-18-21-13-23(22-18)17-10-6-15(12-20)7-11-17/h4-11,13H,1-3H2.
What are the key properties of 4-[3-[3-(4-fluorophenyl)propyl]-1,2,4-triazol-1-yl]benzonitrile?
4-[3-[3-(4-fluorophenyl)propyl]-1,2,4-triazol-1-yl]benzonitrile has a molecular weight of 306.34 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4-fluorophenyl)propyl]-1,2,4-triazol-1-yl]benzonitrile is sourced from PubChem (CID 23215066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).