(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(2H-triazolo[4,5-b]pyridin-5-yl)methanone

C13H16N6O — CID 139458342

IUPAC(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(2H-triazolo[4,5-b]pyridin-5-yl)methanone
SMILESCN1CC2CN(C(=O)c3ccc4n[nH]nc4n3)CC2C1
InChIInChI=1S/C13H16N6O/c1-18-4-8-6-19(7-9(8)5-18)13(20)11-3-2-10-12(14-11)16-17-15-10/h2-3,8-9H,4-7H2,1H3,(H,14,15,16,17)
InChIKeyLRJASPKWZUPCOZ-UHFFFAOYSA-N
MW272.31 g/mol
LogP-0.01
Rot. Bonds1

About (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(2H-triazolo[4,5-b]pyridin-5-yl)methanone

(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(2H-triazolo[4,5-b]pyridin-5-yl)methanone (PubChem CID 139458342) has the molecular formula C13H16N6O and a molecular weight of 272.31 g/mol. Its IUPAC name is (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(2H-triazolo[4,5-b]pyridin-5-yl)methanone.

Molecular Properties

Compound Name(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(2H-triazolo[4,5-b]pyridin-5-yl)methanone
PubChem CID139458342
Molecular FormulaC13H16N6O
Molecular Weight272.31 g/mol
Exact Mass272.14
IUPAC Name(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(2H-triazolo[4,5-b]pyridin-5-yl)methanone
SMILESCN1CC2CN(C(=O)c3ccc4n[nH]nc4n3)CC2C1
InChIInChI=1S/C13H16N6O/c1-18-4-8-6-19(7-9(8)5-18)13(20)11-3-2-10-12(14-11)16-17-15-10/h2-3,8-9H,4-7H2,1H3,(H,14,15,16,17)
InChIKeyLRJASPKWZUPCOZ-UHFFFAOYSA-N
XLogP-0.01
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(2H-triazolo[4,5-b]pyridin-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(2H-triazolo[4,5-b]pyridin-5-yl)methanone?
The IUPAC name of (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(2H-triazolo[4,5-b]pyridin-5-yl)methanone (CID 139458342) is (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(2H-triazolo[4,5-b]pyridin-5-yl)methanone.
What is the SMILES notation for (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(2H-triazolo[4,5-b]pyridin-5-yl)methanone?
The canonical SMILES for (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(2H-triazolo[4,5-b]pyridin-5-yl)methanone is CN1CC2CN(C(=O)c3ccc4n[nH]nc4n3)CC2C1.
What is the InChIKey of (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(2H-triazolo[4,5-b]pyridin-5-yl)methanone?
The InChIKey is LRJASPKWZUPCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O/c1-18-4-8-6-19(7-9(8)5-18)13(20)11-3-2-10-12(14-11)16-17-15-10/h2-3,8-9H,4-7H2,1H3,(H,14,15,16,17).
What are the key properties of (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(2H-triazolo[4,5-b]pyridin-5-yl)methanone?
(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(2H-triazolo[4,5-b]pyridin-5-yl)methanone has a molecular weight of 272.31 g/mol, XLogP of -0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(2H-triazolo[4,5-b]pyridin-5-yl)methanone is sourced from PubChem (CID 139458342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).