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

C24H28Cl2N6O2 — CID 176517220

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

1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[1-(4-chlorophenyl)ethyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine;carbon dioxide (PubChem CID 176517220) has the molecular formula C24H28Cl2N6O2 and a molecular weight of 503.43 g/mol. Its IUPAC name is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[1-(4-chlorophenyl)ethyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine;carbon dioxide.

Molecular Properties

• Compound Name: 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[1-(4-chlorophenyl)ethyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine;carbon dioxide
• PubChem CID: 176517220
• Molecular Formula: C24H28Cl2N6O2
• Molecular Weight: 503.43 g/mol
• Exact Mass: 502.17
• IUPAC Name: 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[1-(4-chlorophenyl)ethyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine;carbon dioxide
• SMILES: CC(c1ccc(Cl)cc1)N(CCc1ccc(Cl)cc1)C1CCN(c2n[nH]c(N)n2)CC1.O=C=O
• InChI: InChI=1S/C23H28Cl2N6.CO2/c1-16(18-4-8-20(25)9-5-18)31(15-10-17-2-6-19(24)7-3-17)21-11-13-30(14-12-21)23-27-22(26)28-29-23;2-1-3/h2-9,16,21H,10-15H2,1H3,(H3,26,27,28,29)
• InChIKey: QAFQYSRMJGCUSA-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 108.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.43
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[1-(4-chlorophenyl)ethyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine;carbon dioxide?

The IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[1-(4-chlorophenyl)ethyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine;carbon dioxide (CID 176517220) is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[1-(4-chlorophenyl)ethyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine;carbon dioxide.

What is the SMILES notation for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[1-(4-chlorophenyl)ethyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine;carbon dioxide?

The canonical SMILES for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[1-(4-chlorophenyl)ethyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine;carbon dioxide is CC(c1ccc(Cl)cc1)N(CCc1ccc(Cl)cc1)C1CCN(c2n[nH]c(N)n2)CC1.O=C=O.

What is the InChIKey of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[1-(4-chlorophenyl)ethyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine;carbon dioxide?

The InChIKey is QAFQYSRMJGCUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N6.CO2/c1-16(18-4-8-20(25)9-5-18)31(15-10-17-2-6-19(24)7-3-17)21-11-13-30(14-12-21)23-27-22(26)28-29-23;2-1-3/h2-9,16,21H,10-15H2,1H3,(H3,26,27,28,29);.

What are the key properties of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[1-(4-chlorophenyl)ethyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine;carbon dioxide?

1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[1-(4-chlorophenyl)ethyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine;carbon dioxide has a molecular weight of 503.43 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[1-(4-chlorophenyl)ethyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine;carbon dioxide is sourced from PubChem (CID 176517220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).