1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepane

C11H15N7 — CID 102797043

IUPAC1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepane
SMILESc1cc(-c2nc(N3CCCNCC3)n[nH]2)cnn1
InChIInChI=1S/C11H15N7/c1-3-12-5-7-18(6-1)11-15-10(16-17-11)9-2-4-13-14-8-9/h2,4,8,12H,1,3,5-7H2,(H,15,16,17)
InChIKeyXCUXJSWOBXVKEU-UHFFFAOYSA-N
MW245.29 g/mol
LogP0.06
Rot. Bonds2

About 1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepane

1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepane (PubChem CID 102797043) has the molecular formula C11H15N7 and a molecular weight of 245.29 g/mol. Its IUPAC name is 1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepane
PubChem CID102797043
Molecular FormulaC11H15N7
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Name1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepane
SMILESc1cc(-c2nc(N3CCCNCC3)n[nH]2)cnn1
InChIInChI=1S/C11H15N7/c1-3-12-5-7-18(6-1)11-15-10(16-17-11)9-2-4-13-14-8-9/h2,4,8,12H,1,3,5-7H2,(H,15,16,17)
InChIKeyXCUXJSWOBXVKEU-UHFFFAOYSA-N
XLogP0.06
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepane?
The IUPAC name of 1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepane (CID 102797043) is 1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepane.
What is the SMILES notation for 1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepane?
The canonical SMILES for 1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepane is c1cc(-c2nc(N3CCCNCC3)n[nH]2)cnn1.
What is the InChIKey of 1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepane?
The InChIKey is XCUXJSWOBXVKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7/c1-3-12-5-7-18(6-1)11-15-10(16-17-11)9-2-4-13-14-8-9/h2,4,8,12H,1,3,5-7H2,(H,15,16,17).
What are the key properties of 1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepane?
1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepane has a molecular weight of 245.29 g/mol, XLogP of 0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepane is sourced from PubChem (CID 102797043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).