cyclopentyl-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone

C22H26N6O — CID 134802545

IUPACcyclopentyl-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCCC1)N1CCCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1
InChIInChI=1S/C22H26N6O/c29-22(18-9-4-5-10-18)27-14-6-13-26(15-16-27)20-12-11-19-23-24-21(28(19)25-20)17-7-2-1-3-8-17/h1-3,7-8,11-12,18H,4-6,9-10,13-16H2
InChIKeyIBHFRRYJMIFHEL-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.02
Rot. Bonds3

About cyclopentyl-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone

cyclopentyl-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 134802545) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is cyclopentyl-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
PubChem CID134802545
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Namecyclopentyl-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCCC1)N1CCCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1
InChIInChI=1S/C22H26N6O/c29-22(18-9-4-5-10-18)27-14-6-13-26(15-16-27)20-12-11-19-23-24-21(28(19)25-20)17-7-2-1-3-8-17/h1-3,7-8,11-12,18H,4-6,9-10,13-16H2
InChIKeyIBHFRRYJMIFHEL-UHFFFAOYSA-N
XLogP3.02
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 47060299
cyclopropyl-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 139027436
2-methoxy-1-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]ethanone
CID 134801591
(4-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134801603
[1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50783216
N-phenyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide
CID 138988698
[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 50783279
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone
CID 50783327
N-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]cyclopentanecarboxamide
CID 134801769
(3-methoxyphenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134802467
tert-butyl 4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate
CID 102033866
[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50783266

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopentyl-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone (CID 134802545) is cyclopentyl-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopentyl-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopentyl-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone is O=C(C1CCCC1)N1CCCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1.
What is the InChIKey of cyclopentyl-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is IBHFRRYJMIFHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c29-22(18-9-4-5-10-18)27-14-6-13-26(15-16-27)20-12-11-19-23-24-21(28(19)25-20)17-7-2-1-3-8-17/h1-3,7-8,11-12,18H,4-6,9-10,13-16H2.
What are the key properties of cyclopentyl-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone?
cyclopentyl-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 390.49 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 134802545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).