5-chloro-4-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1H-pyridazin-6-one

C15H19ClN6O — CID 95293177

IUPAC5-chloro-4-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCC[C@H]2c2nnc3n2CCCCC3)c1Cl
InChIInChI=1S/C15H19ClN6O/c16-13-11(9-17-20-15(13)23)21-8-4-5-10(21)14-19-18-12-6-2-1-3-7-22(12)14/h9-10H,1-8H2,(H,20,23)/t10-/m0/s1
InChIKeyZUQLKGJPJRXLFU-JTQLQIEISA-N
MW334.81 g/mol
LogP2.08
Rot. Bonds2

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

5-chloro-4-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1H-pyridazin-6-one (PubChem CID 95293177) has the molecular formula C15H19ClN6O and a molecular weight of 334.81 g/mol. Its IUPAC name is 5-chloro-4-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1H-pyridazin-6-one
PubChem CID95293177
Molecular FormulaC15H19ClN6O
Molecular Weight334.81 g/mol
Exact Mass334.13
IUPAC Name5-chloro-4-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCC[C@H]2c2nnc3n2CCCCC3)c1Cl
InChIInChI=1S/C15H19ClN6O/c16-13-11(9-17-20-15(13)23)21-8-4-5-10(21)14-19-18-12-6-2-1-3-7-22(12)14/h9-10H,1-8H2,(H,20,23)/t10-/m0/s1
InChIKeyZUQLKGJPJRXLFU-JTQLQIEISA-N
XLogP2.08
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1H-pyridazin-6-one (CID 95293177) is 5-chloro-4-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1H-pyridazin-6-one is O=c1[nH]ncc(N2CCC[C@H]2c2nnc3n2CCCCC3)c1Cl.
What is the InChIKey of 5-chloro-4-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1H-pyridazin-6-one?
The InChIKey is ZUQLKGJPJRXLFU-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19ClN6O/c16-13-11(9-17-20-15(13)23)21-8-4-5-10(21)14-19-18-12-6-2-1-3-7-22(12)14/h9-10H,1-8H2,(H,20,23)/t10-/m0/s1.
What are the key properties of 5-chloro-4-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1H-pyridazin-6-one?
5-chloro-4-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1H-pyridazin-6-one has a molecular weight of 334.81 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 95293177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).