1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(2-chlorophenyl)methyl]piperidin-4-amine

C22H26Cl2N6 — CID 118165709

IUPAC1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(2-chlorophenyl)methyl]piperidin-4-amine
SMILESNc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccccc3Cl)CC2)n[nH]1
InChIInChI=1S/C22H26Cl2N6/c23-18-7-5-16(6-8-18)9-12-30(15-17-3-1-2-4-20(17)24)19-10-13-29(14-11-19)22-26-21(25)27-28-22/h1-8,19H,9-15H2,(H3,25,26,27,28)
InChIKeyXZXJAFDALHMBFW-UHFFFAOYSA-N
MW445.40 g/mol
LogP4.41
Rot. Bonds7

About 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(2-chlorophenyl)methyl]piperidin-4-amine

1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(2-chlorophenyl)methyl]piperidin-4-amine (PubChem CID 118165709) has the molecular formula C22H26Cl2N6 and a molecular weight of 445.40 g/mol. Its IUPAC name is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(2-chlorophenyl)methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(2-chlorophenyl)methyl]piperidin-4-amine
PubChem CID118165709
Molecular FormulaC22H26Cl2N6
Molecular Weight445.40 g/mol
Exact Mass444.16
IUPAC Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(2-chlorophenyl)methyl]piperidin-4-amine
SMILESNc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccccc3Cl)CC2)n[nH]1
InChIInChI=1S/C22H26Cl2N6/c23-18-7-5-16(6-8-18)9-12-30(15-17-3-1-2-4-20(17)24)19-10-13-29(14-11-19)22-26-21(25)27-28-22/h1-8,19H,9-15H2,(H3,25,26,27,28)
InChIKeyXZXJAFDALHMBFW-UHFFFAOYSA-N
XLogP4.41
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(2-chlorophenyl)methyl]piperidin-4-amine?
The IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(2-chlorophenyl)methyl]piperidin-4-amine (CID 118165709) is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(2-chlorophenyl)methyl]piperidin-4-amine.
What is the SMILES notation for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(2-chlorophenyl)methyl]piperidin-4-amine?
The canonical SMILES for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(2-chlorophenyl)methyl]piperidin-4-amine is Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccccc3Cl)CC2)n[nH]1.
What is the InChIKey of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(2-chlorophenyl)methyl]piperidin-4-amine?
The InChIKey is XZXJAFDALHMBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N6/c23-18-7-5-16(6-8-18)9-12-30(15-17-3-1-2-4-20(17)24)19-10-13-29(14-11-19)22-26-21(25)27-28-22/h1-8,19H,9-15H2,(H3,25,26,27,28).
What are the key properties of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(2-chlorophenyl)methyl]piperidin-4-amine?
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(2-chlorophenyl)methyl]piperidin-4-amine has a molecular weight of 445.40 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(2-chlorophenyl)methyl]piperidin-4-amine is sourced from PubChem (CID 118165709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).