5-[3-[2-(4-fluorophenyl)ethoxy]phenyl]-2H-triazole-4-carbonitrile

C17H13FN4O — CID 122479631

IUPAC5-[3-[2-(4-fluorophenyl)ethoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(OCCc2ccc(F)cc2)c1
InChIInChI=1S/C17H13FN4O/c18-14-6-4-12(5-7-14)8-9-23-15-3-1-2-13(10-15)17-16(11-19)20-22-21-17/h1-7,10H,8-9H2,(H,20,21,22)
InChIKeyZQAPYXWMRLIANE-UHFFFAOYSA-N
MW308.32 g/mol
LogP3.10
Rot. Bonds5

About 5-[3-[2-(4-fluorophenyl)ethoxy]phenyl]-2H-triazole-4-carbonitrile

5-[3-[2-(4-fluorophenyl)ethoxy]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122479631) has the molecular formula C17H13FN4O and a molecular weight of 308.32 g/mol. Its IUPAC name is 5-[3-[2-(4-fluorophenyl)ethoxy]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[2-(4-fluorophenyl)ethoxy]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122479631
Molecular FormulaC17H13FN4O
Molecular Weight308.32 g/mol
Exact Mass308.11
IUPAC Name5-[3-[2-(4-fluorophenyl)ethoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(OCCc2ccc(F)cc2)c1
InChIInChI=1S/C17H13FN4O/c18-14-6-4-12(5-7-14)8-9-23-15-3-1-2-13(10-15)17-16(11-19)20-22-21-17/h1-7,10H,8-9H2,(H,20,21,22)
InChIKeyZQAPYXWMRLIANE-UHFFFAOYSA-N
XLogP3.10
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(4-fluorophenyl)ethoxy]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[2-(4-fluorophenyl)ethoxy]phenyl]-2H-triazole-4-carbonitrile (CID 122479631) is 5-[3-[2-(4-fluorophenyl)ethoxy]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[2-(4-fluorophenyl)ethoxy]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[2-(4-fluorophenyl)ethoxy]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cccc(OCCc2ccc(F)cc2)c1.
What is the InChIKey of 5-[3-[2-(4-fluorophenyl)ethoxy]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is ZQAPYXWMRLIANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O/c18-14-6-4-12(5-7-14)8-9-23-15-3-1-2-13(10-15)17-16(11-19)20-22-21-17/h1-7,10H,8-9H2,(H,20,21,22).
What are the key properties of 5-[3-[2-(4-fluorophenyl)ethoxy]phenyl]-2H-triazole-4-carbonitrile?
5-[3-[2-(4-fluorophenyl)ethoxy]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 308.32 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(4-fluorophenyl)ethoxy]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).