2-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline

C17H17N5 — CID 163344367

IUPAC2-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline
SMILESc1ccc2c(c1)CCN(c1ccc3nnc(C4CC4)n3n1)C2
InChIInChI=1S/C17H17N5/c1-2-4-14-11-21(10-9-12(14)3-1)16-8-7-15-18-19-17(13-5-6-13)22(15)20-16/h1-4,7-8,13H,5-6,9-11H2
InChIKeyUPFZJAYIHYPPST-UHFFFAOYSA-N
MW291.36 g/mol
LogP2.56
Rot. Bonds2

About 2-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline

2-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 163344367) has the molecular formula C17H17N5 and a molecular weight of 291.36 g/mol. Its IUPAC name is 2-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID163344367
Molecular FormulaC17H17N5
Molecular Weight291.36 g/mol
Exact Mass291.15
IUPAC Name2-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline
SMILESc1ccc2c(c1)CCN(c1ccc3nnc(C4CC4)n3n1)C2
InChIInChI=1S/C17H17N5/c1-2-4-14-11-21(10-9-12(14)3-1)16-8-7-15-18-19-17(13-5-6-13)22(15)20-16/h1-4,7-8,13H,5-6,9-11H2
InChIKeyUPFZJAYIHYPPST-UHFFFAOYSA-N
XLogP2.56
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline (CID 163344367) is 2-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline is c1ccc2c(c1)CCN(c1ccc3nnc(C4CC4)n3n1)C2.
What is the InChIKey of 2-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is UPFZJAYIHYPPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5/c1-2-4-14-11-21(10-9-12(14)3-1)16-8-7-15-18-19-17(13-5-6-13)22(15)20-16/h1-4,7-8,13H,5-6,9-11H2.
What are the key properties of 2-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline?
2-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 291.36 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 163344367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).