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

C52H64N14O3 — CID 172923933

IUPAC3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;phenyl N'-isocyano-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]carbamimidate;pyridin-2-ylhydrazine
SMILESNNc1ccccn1.Nc1nc(Nc2ccc(C3CCC(N4CCOCC4)CC3)cc2)nn1-c1ccccn1.[C-]#[N+]/N=C(/Nc1ccc(C2CCC(N3CCOCC3)CC2)cc1)Oc1ccccc1
InChIInChI=1S/C24H28N4O2.C23H29N7O.C5H7N3/c1-25-27-24(30-23-5-3-2-4-6-23)26-21-11-7-19(8-12-21)20-9-13-22(14-10-20)28-15-17-29-18-16-28;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;6-8-5-3-1-2-4-7-5/h2-8,11-12,20,22H,9-10,13-18H2,(H,26,27);1-5,8-9,12,18,20H,6-7,10-11,13-16H2,(H3,24,26,27,28);1-4H,6H2,(H,7,8)
InChIKeyNSLLOJLYWQPJFB-UHFFFAOYSA-N
MW933.18 g/mol
LogP8.44
Rot. Bonds10

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

3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;phenyl N'-isocyano-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]carbamimidate;pyridin-2-ylhydrazine (PubChem CID 172923933) has the molecular formula C52H64N14O3 and a molecular weight of 933.18 g/mol. Its IUPAC name is 3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;phenyl N'-isocyano-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]carbamimidate;pyridin-2-ylhydrazine.

Molecular Properties

Compound Name3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;phenyl N'-isocyano-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]carbamimidate;pyridin-2-ylhydrazine
PubChem CID172923933
Molecular FormulaC52H64N14O3
Molecular Weight933.18 g/mol
Exact Mass932.53
IUPAC Name3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;phenyl N'-isocyano-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]carbamimidate;pyridin-2-ylhydrazine
SMILESNNc1ccccn1.Nc1nc(Nc2ccc(C3CCC(N4CCOCC4)CC3)cc2)nn1-c1ccccn1.[C-]#[N+]/N=C(/Nc1ccc(C2CCC(N3CCOCC3)CC2)cc1)Oc1ccccc1
InChIInChI=1S/C24H28N4O2.C23H29N7O.C5H7N3/c1-25-27-24(30-23-5-3-2-4-6-23)26-21-11-7-19(8-12-21)20-9-13-22(14-10-20)28-15-17-29-18-16-28;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;6-8-5-3-1-2-4-7-5/h2-8,11-12,20,22H,9-10,13-18H2,(H,26,27);1-5,8-9,12,18,20H,6-7,10-11,13-16H2,(H3,24,26,27,28);1-4H,6H2,(H,7,8)
InChIKeyNSLLOJLYWQPJFB-UHFFFAOYSA-N
XLogP8.44
TPSA195.51 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.18
LogP ≤ 58.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;phenyl N'-isocyano-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]carbamimidate;pyridin-2-ylhydrazine?
The IUPAC name of 3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;phenyl N'-isocyano-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]carbamimidate;pyridin-2-ylhydrazine (CID 172923933) is 3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;phenyl N'-isocyano-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]carbamimidate;pyridin-2-ylhydrazine.
What is the SMILES notation for 3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;phenyl N'-isocyano-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]carbamimidate;pyridin-2-ylhydrazine?
The canonical SMILES for 3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;phenyl N'-isocyano-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]carbamimidate;pyridin-2-ylhydrazine is NNc1ccccn1.Nc1nc(Nc2ccc(C3CCC(N4CCOCC4)CC3)cc2)nn1-c1ccccn1.[C-]#[N+]/N=C(/Nc1ccc(C2CCC(N3CCOCC3)CC2)cc1)Oc1ccccc1.
What is the InChIKey of 3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;phenyl N'-isocyano-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]carbamimidate;pyridin-2-ylhydrazine?
The InChIKey is NSLLOJLYWQPJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2.C23H29N7O.C5H7N3/c1-25-27-24(30-23-5-3-2-4-6-23)26-21-11-7-19(8-12-21)20-9-13-22(14-10-20)28-15-17-29-18-16-28;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;6-8-5-3-1-2-4-7-5/h2-8,11-12,20,22H,9-10,13-18H2,(H,26,27);1-5,8-9,12,18,20H,6-7,10-11,13-16H2,(H3,24,26,27,28);1-4H,6H2,(H,7,8).
What are the key properties of 3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;phenyl N'-isocyano-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]carbamimidate;pyridin-2-ylhydrazine?
3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;phenyl N'-isocyano-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]carbamimidate;pyridin-2-ylhydrazine has a molecular weight of 933.18 g/mol, XLogP of 8.44, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;phenyl N'-isocyano-N-[4-(4-morpholin-4-ylcyclohexyl)phenyl]carbamimidate;pyridin-2-ylhydrazine is sourced from PubChem (CID 172923933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).