6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine

C18H21N5 — CID 94546899

IUPAC6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESC[C@@H]1C[C@@H](C)CN(c2ccc3nnc(-c4ccccc4)n3n2)C1
InChIInChI=1S/C18H21N5/c1-13-10-14(2)12-22(11-13)17-9-8-16-19-20-18(23(16)21-17)15-6-4-3-5-7-15/h3-9,13-14H,10-12H2,1-2H3/t13-,14-/m1/s1
InChIKeyLOFYVEBIMNSJBT-ZIAGYGMSSA-N
MW307.40 g/mol
LogP3.27
Rot. Bonds2

About 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine

6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 94546899) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID94546899
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC Name6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESC[C@@H]1C[C@@H](C)CN(c2ccc3nnc(-c4ccccc4)n3n2)C1
InChIInChI=1S/C18H21N5/c1-13-10-14(2)12-22(11-13)17-9-8-16-19-20-18(23(16)21-17)15-6-4-3-5-7-15/h3-9,13-14H,10-12H2,1-2H3/t13-,14-/m1/s1
InChIKeyLOFYVEBIMNSJBT-ZIAGYGMSSA-N
XLogP3.27
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Related Compounds

6-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 133322991
3-(difluoromethyl)-6-(3,5-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133365890
[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]methanol
CID 47060288
benzyl 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidine-3-carboxylate
CID 75457557
6-(3,5-dimethylpiperidin-1-yl)-3-phenyl-[1,2,4]triazolo[3,4-a]phthalazine
CID 21283349
(2S,6S)-2,6-dimethyl-4-[3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine
CID 6976159
[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 47060299
2-methyl-N-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]propanamide
CID 134802200
tert-butyl 4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate
CID 102033866
N-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]cyclopentanecarboxamide
CID 134801769
3-phenyl-6-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133293780
4-methyl-N-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]benzamide
CID 134803479

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 94546899) is 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine is C[C@@H]1C[C@@H](C)CN(c2ccc3nnc(-c4ccccc4)n3n2)C1.
What is the InChIKey of 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is LOFYVEBIMNSJBT-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H21N5/c1-13-10-14(2)12-22(11-13)17-9-8-16-19-20-18(23(16)21-17)15-6-4-3-5-7-15/h3-9,13-14H,10-12H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 307.40 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 94546899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).