2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide;4-[[4-[(1S)-1-phenylethyl]-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]methyl]morpholine

C75H93N21O4 — CID 87956360

About 2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide;4-[[4-[(1S)-1-phenylethyl]-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]methyl]morpholine

2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide;4-[[4-[(1S)-1-phenylethyl]-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]methyl]morpholine (PubChem CID 87956360) has the molecular formula C75H93N21O4 and a molecular weight of 1352.71 g/mol. Its IUPAC name is 2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide;4-[[4-[(1S)-1-phenylethyl]-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]methyl]morpholine.

Molecular Properties

• Compound Name: 2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide;4-[[4-[(1S)-1-phenylethyl]-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]methyl]morpholine
• PubChem CID: 87956360
• Molecular Formula: C75H93N21O4
• Molecular Weight: 1352.71 g/mol
• Exact Mass: 1351.77
• IUPAC Name: 2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide;4-[[4-[(1S)-1-phenylethyl]-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]methyl]morpholine
• SMILES: C[C@@H](c1ccccc1)n1c(CN2CCOCC2)nnc1CN1CCN(c2ccccn2)CC1.N#Cc1cccnc1N1CCC(c2nnc(CN3CCOCC3)n2Cc2ccccc2)CC1.NC(=O)c1cccnc1N1CCC(c2nnc(CN3CCOCC3)n2Cc2ccccc2)CC1
• InChI: InChI=1S/C25H31N7O2.C25H33N7O.C25H29N7O/c26-23(33)21-7-4-10-27-25(21)31-11-8-20(9-12-31)24-29-28-22(18-30-13-15-34-16-14-30)32(24)17-19-5-2-1-3-6-19;1-21(22-7-3-2-4-8-22)32-24(27-28-25(32)20-30-15-17-33-18-16-30)19-29-11-13-31(14-12-29)23-9-5-6-10-26-23;26-17-22-7-4-10-27-24(22)31-11-8-21(9-12-31)25-29-28-23(19-30-13-15-33-16-14-30)32(25)18-20-5-2-1-3-6-20/h1-7,10,20H,8-9,11-18H2,(H2,26,33);2-10,21H,11-20H2,1H3;1-7,10,21H,8-9,11-16,18-19H2/t;21-;/m.0./s1
• InChIKey: PVQGOZLFGKPWRH-DZCMEYCUSA-N
• XLogP: 7.28
• TPSA: 248.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1352.71
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide;4-[[4-[(1S)-1-phenylethyl]-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]methyl]morpholine?

The IUPAC name of 2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide;4-[[4-[(1S)-1-phenylethyl]-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]methyl]morpholine (CID 87956360) is 2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide;4-[[4-[(1S)-1-phenylethyl]-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]methyl]morpholine.

What is the SMILES notation for 2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide;4-[[4-[(1S)-1-phenylethyl]-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]methyl]morpholine?

The canonical SMILES for 2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide;4-[[4-[(1S)-1-phenylethyl]-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]methyl]morpholine is C[C@@H](c1ccccc1)n1c(CN2CCOCC2)nnc1CN1CCN(c2ccccn2)CC1.N#Cc1cccnc1N1CCC(c2nnc(CN3CCOCC3)n2Cc2ccccc2)CC1.NC(=O)c1cccnc1N1CCC(c2nnc(CN3CCOCC3)n2Cc2ccccc2)CC1.

What is the InChIKey of 2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide;4-[[4-[(1S)-1-phenylethyl]-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]methyl]morpholine?

The InChIKey is PVQGOZLFGKPWRH-DZCMEYCUSA-N. The full InChI is InChI=1S/C25H31N7O2.C25H33N7O.C25H29N7O/c26-23(33)21-7-4-10-27-25(21)31-11-8-20(9-12-31)24-29-28-22(18-30-13-15-34-16-14-30)32(24)17-19-5-2-1-3-6-19;1-21(22-7-3-2-4-8-22)32-24(27-28-25(32)20-30-15-17-33-18-16-30)19-29-11-13-31(14-12-29)23-9-5-6-10-26-23;26-17-22-7-4-10-27-24(22)31-11-8-21(9-12-31)25-29-28-23(19-30-13-15-33-16-14-30)32(25)18-20-5-2-1-3-6-20/h1-7,10,20H,8-9,11-18H2,(H2,26,33);2-10,21H,11-20H2,1H3;1-7,10,21H,8-9,11-16,18-19H2/t;21-;/m.0./s1.

What are the key properties of 2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide;4-[[4-[(1S)-1-phenylethyl]-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]methyl]morpholine?

2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide;4-[[4-[(1S)-1-phenylethyl]-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]methyl]morpholine has a molecular weight of 1352.71 g/mol, XLogP of 7.28, 20 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carbonitrile;2-[4-[4-benzyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine-3-carboxamide;4-[[4-[(1S)-1-phenylethyl]-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]methyl]morpholine is sourced from PubChem (CID 87956360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).