N-[[2-(4-cyanophenyl)triazol-4-yl]methyl]-4-fluoro-2-methylbenzamide

C18H14FN5O — CID 68705196

IUPACN-[[2-(4-cyanophenyl)triazol-4-yl]methyl]-4-fluoro-2-methylbenzamide
SMILESCc1cc(F)ccc1C(=O)NCc1cnn(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C18H14FN5O/c1-12-8-14(19)4-7-17(12)18(25)21-10-15-11-22-24(23-15)16-5-2-13(9-20)3-6-16/h2-8,11H,10H2,1H3,(H,21,25)
InChIKeyMZPKAAYILUFGPI-UHFFFAOYSA-N
MW335.34 g/mol
LogP2.52
Rot. Bonds4

About N-[[2-(4-cyanophenyl)triazol-4-yl]methyl]-4-fluoro-2-methylbenzamide

N-[[2-(4-cyanophenyl)triazol-4-yl]methyl]-4-fluoro-2-methylbenzamide (PubChem CID 68705196) has the molecular formula C18H14FN5O and a molecular weight of 335.34 g/mol. Its IUPAC name is N-[[2-(4-cyanophenyl)triazol-4-yl]methyl]-4-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[[2-(4-cyanophenyl)triazol-4-yl]methyl]-4-fluoro-2-methylbenzamide
PubChem CID68705196
Molecular FormulaC18H14FN5O
Molecular Weight335.34 g/mol
Exact Mass335.12
IUPAC NameN-[[2-(4-cyanophenyl)triazol-4-yl]methyl]-4-fluoro-2-methylbenzamide
SMILESCc1cc(F)ccc1C(=O)NCc1cnn(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C18H14FN5O/c1-12-8-14(19)4-7-17(12)18(25)21-10-15-11-22-24(23-15)16-5-2-13(9-20)3-6-16/h2-8,11H,10H2,1H3,(H,21,25)
InChIKeyMZPKAAYILUFGPI-UHFFFAOYSA-N
XLogP2.52
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[2-(4-cyanophenyl)triazol-4-yl]methyl]-4-fluoro-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-cyanophenyl)triazol-4-yl]methyl]-4-fluoro-2-methylbenzamide?
The IUPAC name of N-[[2-(4-cyanophenyl)triazol-4-yl]methyl]-4-fluoro-2-methylbenzamide (CID 68705196) is N-[[2-(4-cyanophenyl)triazol-4-yl]methyl]-4-fluoro-2-methylbenzamide.
What is the SMILES notation for N-[[2-(4-cyanophenyl)triazol-4-yl]methyl]-4-fluoro-2-methylbenzamide?
The canonical SMILES for N-[[2-(4-cyanophenyl)triazol-4-yl]methyl]-4-fluoro-2-methylbenzamide is Cc1cc(F)ccc1C(=O)NCc1cnn(-c2ccc(C#N)cc2)n1.
What is the InChIKey of N-[[2-(4-cyanophenyl)triazol-4-yl]methyl]-4-fluoro-2-methylbenzamide?
The InChIKey is MZPKAAYILUFGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O/c1-12-8-14(19)4-7-17(12)18(25)21-10-15-11-22-24(23-15)16-5-2-13(9-20)3-6-16/h2-8,11H,10H2,1H3,(H,21,25).
What are the key properties of N-[[2-(4-cyanophenyl)triazol-4-yl]methyl]-4-fluoro-2-methylbenzamide?
N-[[2-(4-cyanophenyl)triazol-4-yl]methyl]-4-fluoro-2-methylbenzamide has a molecular weight of 335.34 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-cyanophenyl)triazol-4-yl]methyl]-4-fluoro-2-methylbenzamide is sourced from PubChem (CID 68705196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).