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

C18H15FN4 — CID 67791640

IUPAC4-[1-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]benzonitrile
SMILESN#Cc1ccc(C(CCn2cncn2)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H15FN4/c19-17-7-5-16(6-8-17)18(9-10-23-13-21-12-22-23)15-3-1-14(11-20)2-4-15/h1-8,12-13,18H,9-10H2
InChIKeySYHLJSBICRTTDV-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.51
Rot. Bonds5

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

4-[1-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]benzonitrile (PubChem CID 67791640) has the molecular formula C18H15FN4 and a molecular weight of 306.34 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]benzonitrile
PubChem CID67791640
Molecular FormulaC18H15FN4
Molecular Weight306.34 g/mol
Exact Mass306.13
IUPAC Name4-[1-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]benzonitrile
SMILESN#Cc1ccc(C(CCn2cncn2)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H15FN4/c19-17-7-5-16(6-8-17)18(9-10-23-13-21-12-22-23)15-3-1-14(11-20)2-4-15/h1-8,12-13,18H,9-10H2
InChIKeySYHLJSBICRTTDV-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]benzonitrile?
The IUPAC name of 4-[1-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]benzonitrile (CID 67791640) is 4-[1-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]benzonitrile.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]benzonitrile?
The canonical SMILES for 4-[1-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]benzonitrile is N#Cc1ccc(C(CCn2cncn2)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[1-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]benzonitrile?
The InChIKey is SYHLJSBICRTTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4/c19-17-7-5-16(6-8-17)18(9-10-23-13-21-12-22-23)15-3-1-14(11-20)2-4-15/h1-8,12-13,18H,9-10H2.
What are the key properties of 4-[1-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]benzonitrile?
4-[1-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]benzonitrile has a molecular weight of 306.34 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]benzonitrile is sourced from PubChem (CID 67791640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).