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

C24H28N8O — CID 59011461

IUPAC3-N-[4-(1-isocyano-4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILES[C-]#[N+]C1(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CCC(N2CCOCC2)CC1
InChIInChI=1S/C24H28N8O/c1-26-24(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/h2-8,13,20H,9-12,14-17H2,(H3,25,28,29,30)
InChIKeyUFTHSZNDUBFVCD-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.38
Rot. Bonds5

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-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 59011461) has the molecular formula C24H28N8O and a molecular weight of 444.54 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.

Molecular Properties

Compound Name3-N-[4-(1-isocyano-4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
PubChem CID59011461
Molecular FormulaC24H28N8O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC Name3-N-[4-(1-isocyano-4-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILES[C-]#[N+]C1(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CCC(N2CCOCC2)CC1
InChIInChI=1S/C24H28N8O/c1-26-24(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/h2-8,13,20H,9-12,14-17H2,(H3,25,28,29,30)
InChIKeyUFTHSZNDUBFVCD-UHFFFAOYSA-N
XLogP3.38
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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?
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 (CID 59011461) is 3-N-[4-(1-isocyano-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?
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 is [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?
The InChIKey is UFTHSZNDUBFVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O/c1-26-24(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/h2-8,13,20H,9-12,14-17H2,(H3,25,28,29,30).
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-morpholin-4-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 444.54 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 59011461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).