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

C20H21ClN6O — CID 134803166

IUPAC(2-chlorophenyl)-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccccc1Cl)N1CCCN(c2ccc3nnc(C4CC4)n3n2)CC1
InChIInChI=1S/C20H21ClN6O/c21-16-5-2-1-4-15(16)20(28)26-11-3-10-25(12-13-26)18-9-8-17-22-23-19(14-6-7-14)27(17)24-18/h1-2,4-5,8-9,14H,3,6-7,10-13H2
InChIKeyUQPDMKVYIJTOJD-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.01
Rot. Bonds3

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

(2-chlorophenyl)-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 134803166) has the molecular formula C20H21ClN6O and a molecular weight of 396.88 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
PubChem CID134803166
Molecular FormulaC20H21ClN6O
Molecular Weight396.88 g/mol
Exact Mass396.15
IUPAC Name(2-chlorophenyl)-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccccc1Cl)N1CCCN(c2ccc3nnc(C4CC4)n3n2)CC1
InChIInChI=1S/C20H21ClN6O/c21-16-5-2-1-4-15(16)20(28)26-11-3-10-25(12-13-26)18-9-8-17-22-23-19(14-6-7-14)27(17)24-18/h1-2,4-5,8-9,14H,3,6-7,10-13H2
InChIKeyUQPDMKVYIJTOJD-UHFFFAOYSA-N
XLogP3.01
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide
CID 134801310
2-(3-chlorophenyl)-1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]ethanone
CID 134802926
[4-[6-(azetidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]-cyclopent-3-en-1-ylmethanone
CID 126912586
cyclopentyl-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134802545
[4-[6-(azetidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 126912589
[6-(dimethylamino)pyridazin-3-yl]-[4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone
CID 126912328
(4-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134801603
N-[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]-2-methylbenzamide
CID 134801628
3-(1-cyclopentylpiperidin-4-yl)-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 126912364
cyclopropyl-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 139027436
[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 47060299
[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 155974609

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone (CID 134803166) is (2-chlorophenyl)-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone is O=C(c1ccccc1Cl)N1CCCN(c2ccc3nnc(C4CC4)n3n2)CC1.
What is the InChIKey of (2-chlorophenyl)-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is UQPDMKVYIJTOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O/c21-16-5-2-1-4-15(16)20(28)26-11-3-10-25(12-13-26)18-9-8-17-22-23-19(14-6-7-14)27(17)24-18/h1-2,4-5,8-9,14H,3,6-7,10-13H2.
What are the key properties of (2-chlorophenyl)-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone?
(2-chlorophenyl)-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 396.88 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 134803166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).