6-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine

C19H19N5 — CID 133322991

IUPAC6-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESC1=CCC2CN(c3ccc4nnc(-c5ccccc5)n4n3)CC2C1
InChIInChI=1S/C19H19N5/c1-2-6-14(7-3-1)19-21-20-17-10-11-18(22-24(17)19)23-12-15-8-4-5-9-16(15)13-23/h1-7,10-11,15-16H,8-9,12-13H2
InChIKeyHGXPFYRXZGCADF-UHFFFAOYSA-N
MW317.40 g/mol
LogP3.19
Rot. Bonds2

About 6-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine

6-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 133322991) has the molecular formula C19H19N5 and a molecular weight of 317.40 g/mol. Its IUPAC name is 6-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133322991
Molecular FormulaC19H19N5
Molecular Weight317.40 g/mol
Exact Mass317.16
IUPAC Name6-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESC1=CCC2CN(c3ccc4nnc(-c5ccccc5)n4n3)CC2C1
InChIInChI=1S/C19H19N5/c1-2-6-14(7-3-1)19-21-20-17-10-11-18(22-24(17)19)23-12-15-8-4-5-9-16(15)13-23/h1-7,10-11,15-16H,8-9,12-13H2
InChIKeyHGXPFYRXZGCADF-UHFFFAOYSA-N
XLogP3.19
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 94546899
[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
[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 47060299
3-phenyl-6-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133293780
N-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]cyclopentanecarboxamide
CID 134801769
cyclopentyl-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134802545
2-methyl-N-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]propanamide
CID 134802200
N-(3-phenylpropyl)-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 52898495
4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2-(pyrazol-1-ylmethyl)morpholine
CID 133281937
tert-butyl 4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate
CID 102033866
(2S,6S)-2,6-dimethyl-4-[3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine
CID 6976159

Frequently Asked Questions

What is the IUPAC name of 6-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 133322991) is 6-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine is C1=CCC2CN(c3ccc4nnc(-c5ccccc5)n4n3)CC2C1.
What is the InChIKey of 6-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is HGXPFYRXZGCADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5/c1-2-6-14(7-3-1)19-21-20-17-10-11-18(22-24(17)19)23-12-15-8-4-5-9-16(15)13-23/h1-7,10-11,15-16H,8-9,12-13H2.
What are the key properties of 6-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
6-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 317.40 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 133322991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).