N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]cyclopentanamine

C20H19Cl3N4 — CID 45270175

IUPACN-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]cyclopentanamine
SMILESClc1ccc(-c2nc(CNC3CCCC3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H19Cl3N4/c21-14-7-5-13(6-8-14)20-25-19(12-24-16-3-1-2-4-16)26-27(20)18-10-9-15(22)11-17(18)23/h5-11,16,24H,1-4,12H2
InChIKeyPVYXQGQHJUSJJG-UHFFFAOYSA-N
MW421.76 g/mol
LogP5.93
Rot. Bonds5

About N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]cyclopentanamine

N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]cyclopentanamine (PubChem CID 45270175) has the molecular formula C20H19Cl3N4 and a molecular weight of 421.76 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]cyclopentanamine.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]cyclopentanamine
PubChem CID45270175
Molecular FormulaC20H19Cl3N4
Molecular Weight421.76 g/mol
Exact Mass420.07
IUPAC NameN-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]cyclopentanamine
SMILESClc1ccc(-c2nc(CNC3CCCC3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H19Cl3N4/c21-14-7-5-13(6-8-14)20-25-19(12-24-16-3-1-2-4-16)26-27(20)18-10-9-15(22)11-17(18)23/h5-11,16,24H,1-4,12H2
InChIKeyPVYXQGQHJUSJJG-UHFFFAOYSA-N
XLogP5.93
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.76
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]cyclopentanamine?
The IUPAC name of N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]cyclopentanamine (CID 45270175) is N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]cyclopentanamine.
What is the SMILES notation for N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]cyclopentanamine?
The canonical SMILES for N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]cyclopentanamine is Clc1ccc(-c2nc(CNC3CCCC3)nn2-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]cyclopentanamine?
The InChIKey is PVYXQGQHJUSJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3N4/c21-14-7-5-13(6-8-14)20-25-19(12-24-16-3-1-2-4-16)26-27(20)18-10-9-15(22)11-17(18)23/h5-11,16,24H,1-4,12H2.
What are the key properties of N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]cyclopentanamine?
N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]cyclopentanamine has a molecular weight of 421.76 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]cyclopentanamine is sourced from PubChem (CID 45270175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).