1-(2-chlorophenyl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine

C23H20ClFN4 — CID 124781626

IUPAC1-(2-chlorophenyl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine
SMILESFc1ccccc1Cn1nc(CNCc2ccccc2Cl)c(-c2ccccc2)n1
InChIInChI=1S/C23H20ClFN4/c24-20-12-6-4-10-18(20)14-26-15-22-23(17-8-2-1-3-9-17)28-29(27-22)16-19-11-5-7-13-21(19)25/h1-13,26H,14-16H2
InChIKeyABMGFKUJLYNWHN-UHFFFAOYSA-N
MW406.89 g/mol
LogP5.08
Rot. Bonds7

About 1-(2-chlorophenyl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine

1-(2-chlorophenyl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine (PubChem CID 124781626) has the molecular formula C23H20ClFN4 and a molecular weight of 406.89 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine
PubChem CID124781626
Molecular FormulaC23H20ClFN4
Molecular Weight406.89 g/mol
Exact Mass406.14
IUPAC Name1-(2-chlorophenyl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine
SMILESFc1ccccc1Cn1nc(CNCc2ccccc2Cl)c(-c2ccccc2)n1
InChIInChI=1S/C23H20ClFN4/c24-20-12-6-4-10-18(20)14-26-15-22-23(17-8-2-1-3-9-17)28-29(27-22)16-19-11-5-7-13-21(19)25/h1-13,26H,14-16H2
InChIKeyABMGFKUJLYNWHN-UHFFFAOYSA-N
XLogP5.08
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.89
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine?
The IUPAC name of 1-(2-chlorophenyl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine (CID 124781626) is 1-(2-chlorophenyl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine.
What is the SMILES notation for 1-(2-chlorophenyl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine?
The canonical SMILES for 1-(2-chlorophenyl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine is Fc1ccccc1Cn1nc(CNCc2ccccc2Cl)c(-c2ccccc2)n1.
What is the InChIKey of 1-(2-chlorophenyl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine?
The InChIKey is ABMGFKUJLYNWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4/c24-20-12-6-4-10-18(20)14-26-15-22-23(17-8-2-1-3-9-17)28-29(27-22)16-19-11-5-7-13-21(19)25/h1-13,26H,14-16H2.
What are the key properties of 1-(2-chlorophenyl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine?
1-(2-chlorophenyl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine has a molecular weight of 406.89 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-[[2-[(2-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine is sourced from PubChem (CID 124781626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).