2-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile

C18H18N8 — CID 163344563

IUPAC2-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile
SMILESCc1nnc2ccc(N3CC4CN(c5ncccc5C#N)CC4C3)nn12
InChIInChI=1S/C18H18N8/c1-12-21-22-16-4-5-17(23-26(12)16)24-8-14-10-25(11-15(14)9-24)18-13(7-19)3-2-6-20-18/h2-6,14-15H,8-11H2,1H3
InChIKeyRUIZHTHKVLCXSO-UHFFFAOYSA-N
MW346.40 g/mol
LogP1.27
Rot. Bonds2

About 2-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile

2-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile (PubChem CID 163344563) has the molecular formula C18H18N8 and a molecular weight of 346.40 g/mol. Its IUPAC name is 2-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile
PubChem CID163344563
Molecular FormulaC18H18N8
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name2-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile
SMILESCc1nnc2ccc(N3CC4CN(c5ncccc5C#N)CC4C3)nn12
InChIInChI=1S/C18H18N8/c1-12-21-22-16-4-5-17(23-26(12)16)24-8-14-10-25(11-15(14)9-24)18-13(7-19)3-2-6-20-18/h2-6,14-15H,8-11H2,1H3
InChIKeyRUIZHTHKVLCXSO-UHFFFAOYSA-N
XLogP1.27
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile (CID 163344563) is 2-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile is Cc1nnc2ccc(N3CC4CN(c5ncccc5C#N)CC4C3)nn12.
What is the InChIKey of 2-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile?
The InChIKey is RUIZHTHKVLCXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8/c1-12-21-22-16-4-5-17(23-26(12)16)24-8-14-10-25(11-15(14)9-24)18-13(7-19)3-2-6-20-18/h2-6,14-15H,8-11H2,1H3.
What are the key properties of 2-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile?
2-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile has a molecular weight of 346.40 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 163344563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).