N-[(2-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)triazol-1-yl]benzamide

C22H16ClFN4O — CID 16652348

IUPACN-[(2-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)triazol-1-yl]benzamide
SMILESO=C(NCc1ccccc1Cl)c1ccc(-n2nncc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H16ClFN4O/c23-20-4-2-1-3-17(20)13-25-22(29)16-7-11-19(12-8-16)28-21(14-26-27-28)15-5-9-18(24)10-6-15/h1-12,14H,13H2,(H,25,29)
InChIKeyPEZMTHLZVNKATF-UHFFFAOYSA-N
MW406.85 g/mol
LogP4.66
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)triazol-1-yl]benzamide

N-[(2-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)triazol-1-yl]benzamide (PubChem CID 16652348) has the molecular formula C22H16ClFN4O and a molecular weight of 406.85 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)triazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)triazol-1-yl]benzamide
PubChem CID16652348
Molecular FormulaC22H16ClFN4O
Molecular Weight406.85 g/mol
Exact Mass406.10
IUPAC NameN-[(2-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)triazol-1-yl]benzamide
SMILESO=C(NCc1ccccc1Cl)c1ccc(-n2nncc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H16ClFN4O/c23-20-4-2-1-3-17(20)13-25-22(29)16-7-11-19(12-8-16)28-21(14-26-27-28)15-5-9-18(24)10-6-15/h1-12,14H,13H2,(H,25,29)
InChIKeyPEZMTHLZVNKATF-UHFFFAOYSA-N
XLogP4.66
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)triazol-1-yl]benzamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)triazol-1-yl]benzamide (CID 16652348) is N-[(2-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)triazol-1-yl]benzamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)triazol-1-yl]benzamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)triazol-1-yl]benzamide is O=C(NCc1ccccc1Cl)c1ccc(-n2nncc2-c2ccc(F)cc2)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)triazol-1-yl]benzamide?
The InChIKey is PEZMTHLZVNKATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4O/c23-20-4-2-1-3-17(20)13-25-22(29)16-7-11-19(12-8-16)28-21(14-26-27-28)15-5-9-18(24)10-6-15/h1-12,14H,13H2,(H,25,29).
What are the key properties of N-[(2-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)triazol-1-yl]benzamide?
N-[(2-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)triazol-1-yl]benzamide has a molecular weight of 406.85 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-4-[5-(4-fluorophenyl)triazol-1-yl]benzamide is sourced from PubChem (CID 16652348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).