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

C48H59N15O — CID 158151759

IUPAC3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(C3CCC(N4CCOCC4)CC3)cc2)nn1-c1ccccn1.[C-]#[N+]C1(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CCC(N2CCCCC2)CC1
InChIInChI=1S/C25H30N8.C23H29N7O/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;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);1-5,8-9,12,18,20H,6-7,10-11,13-16H2,(H3,24,26,27,28)
InChIKeyFVEULJCRZDSYRE-UHFFFAOYSA-N
MW862.10 g/mol
LogP7.88
Rot. Bonds10

About 3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;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-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 158151759) has the molecular formula C48H59N15O and a molecular weight of 862.10 g/mol. Its IUPAC name is 3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
PubChem CID158151759
Molecular FormulaC48H59N15O
Molecular Weight862.10 g/mol
Exact Mass861.50
IUPAC Name3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(C3CCC(N4CCOCC4)CC3)cc2)nn1-c1ccccn1.[C-]#[N+]C1(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CCC(N2CCCCC2)CC1
InChIInChI=1S/C25H30N8.C23H29N7O/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;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);1-5,8-9,12,18,20H,6-7,10-11,13-16H2,(H3,24,26,27,28)
InChIKeyFVEULJCRZDSYRE-UHFFFAOYSA-N
XLogP7.88
TPSA183.37 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.10
LogP ≤ 57.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;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-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (CID 158151759) is 3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;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-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;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-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(C3CCC(N4CCOCC4)CC3)cc2)nn1-c1ccccn1.[C-]#[N+]C1(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CCC(N2CCCCC2)CC1.
What is the InChIKey of 3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is FVEULJCRZDSYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8.C23H29N7O/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;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);1-5,8-9,12,18,20H,6-7,10-11,13-16H2,(H3,24,26,27,28).
What are the key properties of 3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;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-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 862.10 g/mol, XLogP of 7.88, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(1-isocyano-4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 158151759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).