4-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine;dihydrochloride

C17H21Cl2N11O — CID 70090121

About 4-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine;dihydrochloride

4-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine;dihydrochloride (PubChem CID 70090121) has the molecular formula C17H21Cl2N11O and a molecular weight of 466.34 g/mol. Its IUPAC name is 4-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine;dihydrochloride.

Molecular Properties

• Compound Name: 4-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine;dihydrochloride
• PubChem CID: 70090121
• Molecular Formula: C17H21Cl2N11O
• Molecular Weight: 466.34 g/mol
• Exact Mass: 465.13
• IUPAC Name: 4-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine;dihydrochloride
• SMILES: Cl.Cl.Nc1nonc1-n1nnc(-c2nc(-c3ccncc3)n[nH]2)c1CN1CCCCC1
• InChI: InChI=1S/C17H19N11O.2ClH/c18-14-17(25-29-24-14)28-12(10-27-8-2-1-3-9-27)13(21-26-28)16-20-15(22-23-16)11-4-6-19-7-5-11;;/h4-7H,1-3,8-10H2,(H2,18,24)(H,20,22,23);2*1H
• InChIKey: UJQSXUPIMVKBSQ-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 153.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.34
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine;dihydrochloride?

The IUPAC name of 4-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine;dihydrochloride (CID 70090121) is 4-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine;dihydrochloride.

What is the SMILES notation for 4-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine;dihydrochloride?

The canonical SMILES for 4-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine;dihydrochloride is Cl.Cl.Nc1nonc1-n1nnc(-c2nc(-c3ccncc3)n[nH]2)c1CN1CCCCC1.

What is the InChIKey of 4-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine;dihydrochloride?

The InChIKey is UJQSXUPIMVKBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N11O.2ClH/c18-14-17(25-29-24-14)28-12(10-27-8-2-1-3-9-27)13(21-26-28)16-20-15(22-23-16)11-4-6-19-7-5-11;;/h4-7H,1-3,8-10H2,(H2,18,24)(H,20,22,23);2*1H.

What are the key properties of 4-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine;dihydrochloride?

4-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine;dihydrochloride has a molecular weight of 466.34 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine;dihydrochloride is sourced from PubChem (CID 70090121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).