N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine

C23H20ClFN4 — CID 124782003

IUPACN-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine
SMILESFc1ccc(Cn2nc(CNCc3ccccc3)c(-c3ccccc3)n2)c(Cl)c1
InChIInChI=1S/C23H20ClFN4/c24-21-13-20(25)12-11-19(21)16-29-27-22(15-26-14-17-7-3-1-4-8-17)23(28-29)18-9-5-2-6-10-18/h1-13,26H,14-16H2
InChIKeyCVBMJQPEQXPDNR-UHFFFAOYSA-N
MW406.89 g/mol
LogP5.08
Rot. Bonds7

About N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine

N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine (PubChem CID 124782003) has the molecular formula C23H20ClFN4 and a molecular weight of 406.89 g/mol. Its IUPAC name is N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine
PubChem CID124782003
Molecular FormulaC23H20ClFN4
Molecular Weight406.89 g/mol
Exact Mass406.14
IUPAC NameN-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine
SMILESFc1ccc(Cn2nc(CNCc3ccccc3)c(-c3ccccc3)n2)c(Cl)c1
InChIInChI=1S/C23H20ClFN4/c24-21-13-20(25)12-11-19(21)16-29-27-22(15-26-14-17-7-3-1-4-8-17)23(28-29)18-9-5-2-6-10-18/h1-13,26H,14-16H2
InChIKeyCVBMJQPEQXPDNR-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 N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine?
The IUPAC name of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine (CID 124782003) is N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine?
The canonical SMILES for N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine is Fc1ccc(Cn2nc(CNCc3ccccc3)c(-c3ccccc3)n2)c(Cl)c1.
What is the InChIKey of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine?
The InChIKey is CVBMJQPEQXPDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4/c24-21-13-20(25)12-11-19(21)16-29-27-22(15-26-14-17-7-3-1-4-8-17)23(28-29)18-9-5-2-6-10-18/h1-13,26H,14-16H2.
What are the key properties of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine?
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine 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 N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 124782003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).