3-phenyl-6-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C19H20N8 — CID 133293780

IUPAC3-phenyl-6-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESc1ccc(-c2nnc3ccc(N4CCCC(Cn5cncn5)C4)nn23)cc1
InChIInChI=1S/C19H20N8/c1-2-6-16(7-3-1)19-23-22-17-8-9-18(24-27(17)19)25-10-4-5-15(11-25)12-26-14-20-13-21-26/h1-3,6-9,13-15H,4-5,10-12H2
InChIKeyCXMQQSIZYKDGDT-UHFFFAOYSA-N
MW360.43 g/mol
LogP2.30
Rot. Bonds4

About 3-phenyl-6-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

3-phenyl-6-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 133293780) has the molecular formula C19H20N8 and a molecular weight of 360.43 g/mol. Its IUPAC name is 3-phenyl-6-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-phenyl-6-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133293780
Molecular FormulaC19H20N8
Molecular Weight360.43 g/mol
Exact Mass360.18
IUPAC Name3-phenyl-6-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESc1ccc(-c2nnc3ccc(N4CCCC(Cn5cncn5)C4)nn23)cc1
InChIInChI=1S/C19H20N8/c1-2-6-16(7-3-1)19-23-22-17-8-9-18(24-27(17)19)25-10-4-5-15(11-25)12-26-14-20-13-21-26/h1-3,6-9,13-15H,4-5,10-12H2
InChIKeyCXMQQSIZYKDGDT-UHFFFAOYSA-N
XLogP2.30
TPSA77.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]methanol
CID 47060288
N-methyl-6-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]pyridazine-3-carboxamide
CID 133339116
4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-(pyrazol-1-ylmethyl)morpholine
CID 133281937
2-methyl-N-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]propanamide
CID 134802200
6-[(3R)-3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 97075061
6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 94546899
6-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 133322991
2-pyridin-4-yl-4-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidine
CID 133321105
(1R)-1-phenyl-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanol
CID 95333284
3-cyclopropyl-6-[3-(phenoxymethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133308216
[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 47060299
cyclopentyl-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134802545

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-6-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-phenyl-6-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 133293780) is 3-phenyl-6-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-phenyl-6-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-phenyl-6-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is c1ccc(-c2nnc3ccc(N4CCCC(Cn5cncn5)C4)nn23)cc1.
What is the InChIKey of 3-phenyl-6-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is CXMQQSIZYKDGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8/c1-2-6-16(7-3-1)19-23-22-17-8-9-18(24-27(17)19)25-10-4-5-15(11-25)12-26-14-20-13-21-26/h1-3,6-9,13-15H,4-5,10-12H2.
What are the key properties of 3-phenyl-6-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-phenyl-6-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 360.43 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-6-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 133293780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).