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

C21H23ClN6O — CID 134802926

IUPAC2-(3-chlorophenyl)-1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1CCCN(c2ccc3nnc(C4CC4)n3n2)CC1
InChIInChI=1S/C21H23ClN6O/c22-17-4-1-3-15(13-17)14-20(29)27-10-2-9-26(11-12-27)19-8-7-18-23-24-21(16-5-6-16)28(18)25-19/h1,3-4,7-8,13,16H,2,5-6,9-12,14H2
InChIKeyHHRGIXTWZSTCNM-UHFFFAOYSA-N
MW410.91 g/mol
LogP2.94
Rot. Bonds4

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

2-(3-chlorophenyl)-1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 134802926) has the molecular formula C21H23ClN6O and a molecular weight of 410.91 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID134802926
Molecular FormulaC21H23ClN6O
Molecular Weight410.91 g/mol
Exact Mass410.16
IUPAC Name2-(3-chlorophenyl)-1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1CCCN(c2ccc3nnc(C4CC4)n3n2)CC1
InChIInChI=1S/C21H23ClN6O/c22-17-4-1-3-15(13-17)14-20(29)27-10-2-9-26(11-12-27)19-8-7-18-23-24-21(16-5-6-16)28(18)25-19/h1,3-4,7-8,13,16H,2,5-6,9-12,14H2
InChIKeyHHRGIXTWZSTCNM-UHFFFAOYSA-N
XLogP2.94
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-chlorophenyl)-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134803166
N-(4-chlorophenyl)-4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide
CID 134801310
6-[2-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one
CID 162386759
N-[1-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-2-phenylacetamide
CID 134802364
2-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 70741660
1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134161428
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone
CID 110798191
1-[2-(3-chlorophenyl)acetyl]piperidine-4-carboxamide
CID 95211420
2-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63309755
2-(3-chlorophenyl)-1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]ethanone
CID 95759114
2-(3-chlorophenyl)-1-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]ethanone
CID 95759115
2-methoxy-1-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]ethanone
CID 134801591

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 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) is 2-(3-chlorophenyl)-1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(3-chlorophenyl)-1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(3-chlorophenyl)-1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]ethanone is O=C(Cc1cccc(Cl)c1)N1CCCN(c2ccc3nnc(C4CC4)n3n2)CC1.
What is the InChIKey of 2-(3-chlorophenyl)-1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is HHRGIXTWZSTCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O/c22-17-4-1-3-15(13-17)14-20(29)27-10-2-9-26(11-12-27)19-8-7-18-23-24-21(16-5-6-16)28(18)25-19/h1,3-4,7-8,13,16H,2,5-6,9-12,14H2.
What are the key properties of 2-(3-chlorophenyl)-1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]ethanone?
2-(3-chlorophenyl)-1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 410.91 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 134802926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).