3-N-[4-(1-isocyano-4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane;bis(3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine)

C96H120N30O3 — CID 158728897

About 3-N-[4-(1-isocyano-4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane;bis(3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine)

3-N-[4-(1-isocyano-4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane;bis(3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine) (PubChem CID 158728897) has the molecular formula C96H120N30O3 and a molecular weight of 1742.22 g/mol. Its IUPAC name is 3-N-[4-(1-isocyano-4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane;bis(3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine).

Molecular Properties

• Compound Name: 3-N-[4-(1-isocyano-4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane;bis(3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine)
• PubChem CID: 158728897
• Molecular Formula: C96H120N30O3
• Molecular Weight: 1742.22 g/mol
• Exact Mass: 1741.02
• IUPAC Name: 3-N-[4-(1-isocyano-4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane;bis(3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine)
• SMILES: C.Nc1nc(Nc2ccc(C3CCC(N4CCOCC4)CC3)cc2)nn1-c1ccccn1.Nc1nc(Nc2ccc(C3CCC(N4CCOCC4)CC3)cc2)nn1-c1ccccn1.[C-]#[N+]C1(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CCC(N2CCCCC2)CC1.[C-]#[N+]C1(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CCC(N2CCOCC2)CC1
• InChI: InChI=1S/C25H30N8.C24H28N8O.2C23H29N7O.CH4/c1-27-25(14-12-21(13-15-25)32-17-5-2-6-18-32)19-8-10-20(11-9-19)29-24-30-23(26)33(31-24)22-7-3-4-16-28-22;1-26-24(11-9-20(10-12-24)31-14-16-33-17-15-31)18-5-7-19(8-6-18)28-23-29-22(25)32(30-23)21-4-2-3-13-27-21;2*24-22-27-23(28-30(22)21-3-1-2-12-25-21)26-19-8-4-17(5-9-19)18-6-10-20(11-7-18)29-13-15-31-16-14-29;/h3-4,7-11,16,21H,2,5-6,12-15,17-18H2,(H3,26,29,30,31);2-8,13,20H,9-12,14-17H2,(H3,25,28,29,30);2*1-5,8-9,12,18,20H,6-7,10-11,13-16H2,(H3,24,26,27,28);1H4
• InChIKey: IKVRYECLJJVBNP-UHFFFAOYSA-N
• XLogP: 15.24
• TPSA: 375.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1742.22
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(1-isocyano-4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane;bis(3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine)?

The IUPAC name of 3-N-[4-(1-isocyano-4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane;bis(3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine) (CID 158728897) is 3-N-[4-(1-isocyano-4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane;bis(3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine).

What is the SMILES notation for 3-N-[4-(1-isocyano-4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane;bis(3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine)?

The canonical SMILES for 3-N-[4-(1-isocyano-4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane;bis(3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine) is C.Nc1nc(Nc2ccc(C3CCC(N4CCOCC4)CC3)cc2)nn1-c1ccccn1.Nc1nc(Nc2ccc(C3CCC(N4CCOCC4)CC3)cc2)nn1-c1ccccn1.[C-]#[N+]C1(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CCC(N2CCCCC2)CC1.[C-]#[N+]C1(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CCC(N2CCOCC2)CC1.

What is the InChIKey of 3-N-[4-(1-isocyano-4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane;bis(3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine)?

The InChIKey is IKVRYECLJJVBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8.C24H28N8O.2C23H29N7O.CH4/c1-27-25(14-12-21(13-15-25)32-17-5-2-6-18-32)19-8-10-20(11-9-19)29-24-30-23(26)33(31-24)22-7-3-4-16-28-22;1-26-24(11-9-20(10-12-24)31-14-16-33-17-15-31)18-5-7-19(8-6-18)28-23-29-22(25)32(30-23)21-4-2-3-13-27-21;2*24-22-27-23(28-30(22)21-3-1-2-12-25-21)26-19-8-4-17(5-9-19)18-6-10-20(11-7-18)29-13-15-31-16-14-29;/h3-4,7-11,16,21H,2,5-6,12-15,17-18H2,(H3,26,29,30,31);2-8,13,20H,9-12,14-17H2,(H3,25,28,29,30);2*1-5,8-9,12,18,20H,6-7,10-11,13-16H2,(H3,24,26,27,28);1H4.

What are the key properties of 3-N-[4-(1-isocyano-4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane;bis(3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine)?

3-N-[4-(1-isocyano-4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane;bis(3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine) has a molecular weight of 1742.22 g/mol, XLogP of 15.24, 20 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[4-(1-isocyano-4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;methane;bis(3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine) is sourced from PubChem (CID 158728897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).