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

C19H17FN4 — CID 10758038

IUPAC4-[4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butyl]benzonitrile
SMILESN#Cc1ccc(C(CCCc2ccc(F)cc2)n2cncn2)cc1
InChIInChI=1S/C19H17FN4/c20-18-10-6-15(7-11-18)2-1-3-19(24-14-22-13-23-24)17-8-4-16(12-21)5-9-17/h4-11,13-14,19H,1-3H2
InChIKeyBCLGNPZHOXREPH-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.90
Rot. Bonds6

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

4-[4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butyl]benzonitrile (PubChem CID 10758038) has the molecular formula C19H17FN4 and a molecular weight of 320.37 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butyl]benzonitrile
PubChem CID10758038
Molecular FormulaC19H17FN4
Molecular Weight320.37 g/mol
Exact Mass320.14
IUPAC Name4-[4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butyl]benzonitrile
SMILESN#Cc1ccc(C(CCCc2ccc(F)cc2)n2cncn2)cc1
InChIInChI=1S/C19H17FN4/c20-18-10-6-15(7-11-18)2-1-3-19(24-14-22-13-23-24)17-8-4-16(12-21)5-9-17/h4-11,13-14,19H,1-3H2
InChIKeyBCLGNPZHOXREPH-UHFFFAOYSA-N
XLogP3.90
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Letrozole
CID 3902
Anastrozole
CID 2187
Finrozole
CID 6918277
5-(4-Methylphenyl)-7-phenyl-4,7-dihydro(1,2,4)triazolo(1,5-A)pyrimidine
CID 3803996
4-(1,2,4-Triazol-1-ylmethyl)benzonitrile
CID 7537616
Leflutrozole
CID 126735
1-(biphenyl-3-ylmethyl)-1H-1,2,4-triazole
CID 23585406
5-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-2-carbonitrile
CID 23585571
2-(5-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-3-yl)-2-methylpropanenitrile
CID 23585671
(5E)-5-(4-fluorobenzylidene)-9-(4-fluorophenyl)-4,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazoline
CID 135512388
4-Phenyl-2-(1,2,4-triazol-1-ylmethyl)benzonitrile
CID 23585567
5-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-3-carbonitrile
CID 45141157

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butyl]benzonitrile?
The IUPAC name of 4-[4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butyl]benzonitrile (CID 10758038) is 4-[4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butyl]benzonitrile.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butyl]benzonitrile?
The canonical SMILES for 4-[4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butyl]benzonitrile is N#Cc1ccc(C(CCCc2ccc(F)cc2)n2cncn2)cc1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butyl]benzonitrile?
The InChIKey is BCLGNPZHOXREPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4/c20-18-10-6-15(7-11-18)2-1-3-19(24-14-22-13-23-24)17-8-4-16(12-21)5-9-17/h4-11,13-14,19H,1-3H2.
What are the key properties of 4-[4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butyl]benzonitrile?
4-[4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butyl]benzonitrile has a molecular weight of 320.37 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butyl]benzonitrile is sourced from PubChem (CID 10758038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).