1-(4-hydrazinyl-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1,4-diazepan-5-one

C11H15N9O — CID 80904428

IUPAC1-(4-hydrazinyl-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1,4-diazepan-5-one
SMILESNNc1nc(N2CCNC(=O)CC2)nc(-n2ccnc2)n1
InChIInChI=1S/C11H15N9O/c12-18-9-15-10(19-4-1-8(21)14-3-6-19)17-11(16-9)20-5-2-13-7-20/h2,5,7H,1,3-4,6,12H2,(H,14,21)(H,15,16,17,18)
InChIKeyQAJKXWHBUNTOLN-UHFFFAOYSA-N
MW289.30 g/mol
LogP-1.33
Rot. Bonds3

About 1-(4-hydrazinyl-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1,4-diazepan-5-one

1-(4-hydrazinyl-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1,4-diazepan-5-one (PubChem CID 80904428) has the molecular formula C11H15N9O and a molecular weight of 289.30 g/mol. Its IUPAC name is 1-(4-hydrazinyl-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(4-hydrazinyl-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1,4-diazepan-5-one
PubChem CID80904428
Molecular FormulaC11H15N9O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name1-(4-hydrazinyl-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1,4-diazepan-5-one
SMILESNNc1nc(N2CCNC(=O)CC2)nc(-n2ccnc2)n1
InChIInChI=1S/C11H15N9O/c12-18-9-15-10(19-4-1-8(21)14-3-6-19)17-11(16-9)20-5-2-13-7-20/h2,5,7H,1,3-4,6,12H2,(H,14,21)(H,15,16,17,18)
InChIKeyQAJKXWHBUNTOLN-UHFFFAOYSA-N
XLogP-1.33
TPSA126.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 5-1.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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 1-(4-hydrazinyl-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1,4-diazepan-5-one?
The IUPAC name of 1-(4-hydrazinyl-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1,4-diazepan-5-one (CID 80904428) is 1-(4-hydrazinyl-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(4-hydrazinyl-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(4-hydrazinyl-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1,4-diazepan-5-one is NNc1nc(N2CCNC(=O)CC2)nc(-n2ccnc2)n1.
What is the InChIKey of 1-(4-hydrazinyl-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1,4-diazepan-5-one?
The InChIKey is QAJKXWHBUNTOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N9O/c12-18-9-15-10(19-4-1-8(21)14-3-6-19)17-11(16-9)20-5-2-13-7-20/h2,5,7H,1,3-4,6,12H2,(H,14,21)(H,15,16,17,18).
What are the key properties of 1-(4-hydrazinyl-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1,4-diazepan-5-one?
1-(4-hydrazinyl-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1,4-diazepan-5-one has a molecular weight of 289.30 g/mol, XLogP of -1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydrazinyl-6-imidazol-1-yl-1,3,5-triazin-2-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 80904428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).