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

C22H24ClFN4 — CID 124781623

IUPACN-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclohexanamine
SMILESFc1ccc(Cn2nc(CNC3CCCCC3)c(-c3ccccc3)n2)c(Cl)c1
InChIInChI=1S/C22H24ClFN4/c23-20-13-18(24)12-11-17(20)15-28-26-21(14-25-19-9-5-2-6-10-19)22(27-28)16-7-3-1-4-8-16/h1,3-4,7-8,11-13,19,25H,2,5-6,9-10,14-15H2
InChIKeyAAWFSNZPRFGOCI-UHFFFAOYSA-N
MW398.91 g/mol
LogP5.21
Rot. Bonds6

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

N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclohexanamine (PubChem CID 124781623) has the molecular formula C22H24ClFN4 and a molecular weight of 398.91 g/mol. Its IUPAC name is N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclohexanamine.

Molecular Properties

Compound NameN-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclohexanamine
PubChem CID124781623
Molecular FormulaC22H24ClFN4
Molecular Weight398.91 g/mol
Exact Mass398.17
IUPAC NameN-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclohexanamine
SMILESFc1ccc(Cn2nc(CNC3CCCCC3)c(-c3ccccc3)n2)c(Cl)c1
InChIInChI=1S/C22H24ClFN4/c23-20-13-18(24)12-11-17(20)15-28-26-21(14-25-19-9-5-2-6-10-19)22(27-28)16-7-3-1-4-8-16/h1,3-4,7-8,11-13,19,25H,2,5-6,9-10,14-15H2
InChIKeyAAWFSNZPRFGOCI-UHFFFAOYSA-N
XLogP5.21
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.91
LogP ≤ 55.21
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]cyclohexanamine?
The IUPAC name of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclohexanamine (CID 124781623) is N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclohexanamine.
What is the SMILES notation for N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclohexanamine?
The canonical SMILES for N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclohexanamine is Fc1ccc(Cn2nc(CNC3CCCCC3)c(-c3ccccc3)n2)c(Cl)c1.
What is the InChIKey of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclohexanamine?
The InChIKey is AAWFSNZPRFGOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4/c23-20-13-18(24)12-11-17(20)15-28-26-21(14-25-19-9-5-2-6-10-19)22(27-28)16-7-3-1-4-8-16/h1,3-4,7-8,11-13,19,25H,2,5-6,9-10,14-15H2.
What are the key properties of N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclohexanamine?
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]cyclohexanamine has a molecular weight of 398.91 g/mol, XLogP of 5.21, 6 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]cyclohexanamine is sourced from PubChem (CID 124781623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).