6-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C17H26N6 — CID 95287581

IUPAC6-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESC[C@H]1CN(CC2CCCCC2)CCN1c1ccc2nncn2n1
InChIInChI=1S/C17H26N6/c1-14-11-21(12-15-5-3-2-4-6-15)9-10-22(14)17-8-7-16-19-18-13-23(16)20-17/h7-8,13-15H,2-6,9-12H2,1H3/t14-/m0/s1
InChIKeyPUNUMGNQOJETJK-AWEZNQCLSA-N
MW314.44 g/mol
LogP2.22
Rot. Bonds3

About 6-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

6-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 95287581) has the molecular formula C17H26N6 and a molecular weight of 314.44 g/mol. Its IUPAC name is 6-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID95287581
Molecular FormulaC17H26N6
Molecular Weight314.44 g/mol
Exact Mass314.22
IUPAC Name6-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESC[C@H]1CN(CC2CCCCC2)CCN1c1ccc2nncn2n1
InChIInChI=1S/C17H26N6/c1-14-11-21(12-15-5-3-2-4-6-15)9-10-22(14)17-8-7-16-19-18-13-23(16)20-17/h7-8,13-15H,2-6,9-12H2,1H3/t14-/m0/s1
InChIKeyPUNUMGNQOJETJK-AWEZNQCLSA-N
XLogP2.22
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 95287581) is 6-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is C[C@H]1CN(CC2CCCCC2)CCN1c1ccc2nncn2n1.
What is the InChIKey of 6-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is PUNUMGNQOJETJK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26N6/c1-14-11-21(12-15-5-3-2-4-6-15)9-10-22(14)17-8-7-16-19-18-13-23(16)20-17/h7-8,13-15H,2-6,9-12H2,1H3/t14-/m0/s1.
What are the key properties of 6-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
6-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 314.44 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 95287581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).