6-phenyl-8-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C22H23N7 — CID 176503495

IUPAC6-phenyl-8-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESc1ccc(-c2cc(N3CCCN(Cc4ccncc4)CC3)c3nncn3n2)cc1
InChIInChI=1S/C22H23N7/c1-2-5-19(6-3-1)20-15-21(22-25-24-17-29(22)26-20)28-12-4-11-27(13-14-28)16-18-7-9-23-10-8-18/h1-3,5-10,15,17H,4,11-14,16H2
InChIKeyCJNNVRCGGAQJMR-UHFFFAOYSA-N
MW385.48 g/mol
LogP2.90
Rot. Bonds4

About 6-phenyl-8-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

6-phenyl-8-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 176503495) has the molecular formula C22H23N7 and a molecular weight of 385.48 g/mol. Its IUPAC name is 6-phenyl-8-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-phenyl-8-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID176503495
Molecular FormulaC22H23N7
Molecular Weight385.48 g/mol
Exact Mass385.20
IUPAC Name6-phenyl-8-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESc1ccc(-c2cc(N3CCCN(Cc4ccncc4)CC3)c3nncn3n2)cc1
InChIInChI=1S/C22H23N7/c1-2-5-19(6-3-1)20-15-21(22-25-24-17-29(22)26-20)28-12-4-11-27(13-14-28)16-18-7-9-23-10-8-18/h1-3,5-10,15,17H,4,11-14,16H2
InChIKeyCJNNVRCGGAQJMR-UHFFFAOYSA-N
XLogP2.90
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-8-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-phenyl-8-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 176503495) is 6-phenyl-8-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-phenyl-8-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-phenyl-8-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is c1ccc(-c2cc(N3CCCN(Cc4ccncc4)CC3)c3nncn3n2)cc1.
What is the InChIKey of 6-phenyl-8-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is CJNNVRCGGAQJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7/c1-2-5-19(6-3-1)20-15-21(22-25-24-17-29(22)26-20)28-12-4-11-27(13-14-28)16-18-7-9-23-10-8-18/h1-3,5-10,15,17H,4,11-14,16H2.
What are the key properties of 6-phenyl-8-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
6-phenyl-8-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 385.48 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-8-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 176503495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).