6-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine

C16H22N8 — CID 154748330

IUPAC6-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1nc(C)n(CC2CCCCN2c2ccc3nnc(C)n3n2)n1
InChIInChI=1S/C16H22N8/c1-11-17-12(2)23(20-11)10-14-6-4-5-9-22(14)16-8-7-15-19-18-13(3)24(15)21-16/h7-8,14H,4-6,9-10H2,1-3H3
InChIKeyLOBHDELWAJPKQJ-UHFFFAOYSA-N
MW326.41 g/mol
LogP1.70
Rot. Bonds3

About 6-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine

6-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 154748330) has the molecular formula C16H22N8 and a molecular weight of 326.41 g/mol. Its IUPAC name is 6-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID154748330
Molecular FormulaC16H22N8
Molecular Weight326.41 g/mol
Exact Mass326.20
IUPAC Name6-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1nc(C)n(CC2CCCCN2c2ccc3nnc(C)n3n2)n1
InChIInChI=1S/C16H22N8/c1-11-17-12(2)23(20-11)10-14-6-4-5-9-22(14)16-8-7-15-19-18-13(3)24(15)21-16/h7-8,14H,4-6,9-10H2,1-3H3
InChIKeyLOBHDELWAJPKQJ-UHFFFAOYSA-N
XLogP1.70
TPSA77.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-methyl-6-[2-(2-phenylethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133406852
3-methyl-6-[(2R)-2-(phenoxymethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 166303869
3-methyl-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 869579
7-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 95336447
2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-1,3-benzoxazole
CID 95289224
6-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 75515216
3-cyclopropyl-6-[2-(fluoromethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 166183359
(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-(2-methylprop-2-enyl)piperidine
CID 95305553
[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-2-yl]methanamine
CID 106950588
6-[(3R)-3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 97075061
6-[(2S)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 97069865
(2S)-2-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)acetamide
CID 95315338

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 154748330) is 6-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine is Cc1nc(C)n(CC2CCCCN2c2ccc3nnc(C)n3n2)n1.
What is the InChIKey of 6-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is LOBHDELWAJPKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N8/c1-11-17-12(2)23(20-11)10-14-6-4-5-9-22(14)16-8-7-15-19-18-13(3)24(15)21-16/h7-8,14H,4-6,9-10H2,1-3H3.
What are the key properties of 6-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
6-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 326.41 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 154748330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).