2-butyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyridazin-3-one

C21H30N6O2 — CID 55556880

IUPAC2-butyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyridazin-3-one
SMILESCCCCn1nc(C(=O)N2CCCC(c3nnc4n3CCCCC4)C2)ccc1=O
InChIInChI=1S/C21H30N6O2/c1-2-3-14-27-19(28)11-10-17(24-27)21(29)25-12-7-8-16(15-25)20-23-22-18-9-5-4-6-13-26(18)20/h10-11,16H,2-9,12-15H2,1H3
InChIKeyZLWBIQSTPLZSBV-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.38
Rot. Bonds5

About 2-butyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyridazin-3-one

2-butyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyridazin-3-one (PubChem CID 55556880) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-butyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyridazin-3-one.

Molecular Properties

Compound Name2-butyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyridazin-3-one
PubChem CID55556880
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name2-butyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyridazin-3-one
SMILESCCCCn1nc(C(=O)N2CCCC(c3nnc4n3CCCCC4)C2)ccc1=O
InChIInChI=1S/C21H30N6O2/c1-2-3-14-27-19(28)11-10-17(24-27)21(29)25-12-7-8-16(15-25)20-23-22-18-9-5-4-6-13-26(18)20/h10-11,16H,2-9,12-15H2,1H3
InChIKeyZLWBIQSTPLZSBV-UHFFFAOYSA-N
XLogP2.38
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-butyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyridazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

1-(6-oxo-1-propylpyridazine-3-carbonyl)piperidine-3-carboxamide
CID 78784806
quinolin-2-yl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 55488062
phenyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74659521
2-methyl-4-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]phthalazin-1-one
CID 31003098
(4-ethylthiadiazol-5-yl)-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 39984969
(4-methoxyphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74614299
[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 31403281
1-butyl-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-6-oxopyridazine-3-carboxamide
CID 37180456
[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 51933589
2-butyl-6-[4-(4-hydroxyphenyl)piperidine-1-carbonyl]pyridazin-3-one
CID 51327458
2-(4-methylphenyl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 75870725
(4-phenylphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 16613326

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyridazin-3-one?
The IUPAC name of 2-butyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyridazin-3-one (CID 55556880) is 2-butyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyridazin-3-one.
What is the SMILES notation for 2-butyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyridazin-3-one?
The canonical SMILES for 2-butyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyridazin-3-one is CCCCn1nc(C(=O)N2CCCC(c3nnc4n3CCCCC4)C2)ccc1=O.
What is the InChIKey of 2-butyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyridazin-3-one?
The InChIKey is ZLWBIQSTPLZSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-2-3-14-27-19(28)11-10-17(24-27)21(29)25-12-7-8-16(15-25)20-23-22-18-9-5-4-6-13-26(18)20/h10-11,16H,2-9,12-15H2,1H3.
What are the key properties of 2-butyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyridazin-3-one?
2-butyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyridazin-3-one has a molecular weight of 398.51 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]pyridazin-3-one is sourced from PubChem (CID 55556880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).