4-[(4-cyanophenyl)-fluoro-(2H-triazol-4-yl)methyl]benzonitrile

C17H10FN5 — CID 19043031

IUPAC4-[(4-cyanophenyl)-fluoro-(2H-triazol-4-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(F)(c2ccc(C#N)cc2)c2cn[nH]n2)cc1
InChIInChI=1S/C17H10FN5/c18-17(16-11-21-23-22-16,14-5-1-12(9-19)2-6-14)15-7-3-13(10-20)4-8-15/h1-8,11H,(H,21,22,23)
InChIKeyRVHGEMGSBGJAGI-UHFFFAOYSA-N
MW303.30 g/mol
LogP2.81
Rot. Bonds3

About 4-[(4-cyanophenyl)-fluoro-(2H-triazol-4-yl)methyl]benzonitrile

4-[(4-cyanophenyl)-fluoro-(2H-triazol-4-yl)methyl]benzonitrile (PubChem CID 19043031) has the molecular formula C17H10FN5 and a molecular weight of 303.30 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)-fluoro-(2H-triazol-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-cyanophenyl)-fluoro-(2H-triazol-4-yl)methyl]benzonitrile
PubChem CID19043031
Molecular FormulaC17H10FN5
Molecular Weight303.30 g/mol
Exact Mass303.09
IUPAC Name4-[(4-cyanophenyl)-fluoro-(2H-triazol-4-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(F)(c2ccc(C#N)cc2)c2cn[nH]n2)cc1
InChIInChI=1S/C17H10FN5/c18-17(16-11-21-23-22-16,14-5-1-12(9-19)2-6-14)15-7-3-13(10-20)4-8-15/h1-8,11H,(H,21,22,23)
InChIKeyRVHGEMGSBGJAGI-UHFFFAOYSA-N
XLogP2.81
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)-fluoro-(2H-triazol-4-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-cyanophenyl)-fluoro-(2H-triazol-4-yl)methyl]benzonitrile (CID 19043031) is 4-[(4-cyanophenyl)-fluoro-(2H-triazol-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-cyanophenyl)-fluoro-(2H-triazol-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-cyanophenyl)-fluoro-(2H-triazol-4-yl)methyl]benzonitrile is N#Cc1ccc(C(F)(c2ccc(C#N)cc2)c2cn[nH]n2)cc1.
What is the InChIKey of 4-[(4-cyanophenyl)-fluoro-(2H-triazol-4-yl)methyl]benzonitrile?
The InChIKey is RVHGEMGSBGJAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FN5/c18-17(16-11-21-23-22-16,14-5-1-12(9-19)2-6-14)15-7-3-13(10-20)4-8-15/h1-8,11H,(H,21,22,23).
What are the key properties of 4-[(4-cyanophenyl)-fluoro-(2H-triazol-4-yl)methyl]benzonitrile?
4-[(4-cyanophenyl)-fluoro-(2H-triazol-4-yl)methyl]benzonitrile has a molecular weight of 303.30 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)-fluoro-(2H-triazol-4-yl)methyl]benzonitrile is sourced from PubChem (CID 19043031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).