1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one

C11H17N5O — CID 66211984

IUPAC1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)N1CC2CNCC2C1
InChIInChI=1S/C11H17N5O/c17-11(1-2-16-8-13-7-14-16)15-5-9-3-12-4-10(9)6-15/h7-10,12H,1-6H2
InChIKeyJPANRYFICOYYIW-UHFFFAOYSA-N
MW235.29 g/mol
LogP-0.65
Rot. Bonds3

About 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one

1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 66211984) has the molecular formula C11H17N5O and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID66211984
Molecular FormulaC11H17N5O
Molecular Weight235.29 g/mol
Exact Mass235.14
IUPAC Name1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)N1CC2CNCC2C1
InChIInChI=1S/C11H17N5O/c17-11(1-2-16-8-13-7-14-16)15-5-9-3-12-4-10(9)6-15/h7-10,12H,1-6H2
InChIKeyJPANRYFICOYYIW-UHFFFAOYSA-N
XLogP-0.65
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one with MolForge

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Related Compounds

1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 94178820
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyrazol-1-ylpropan-1-one;dihydrochloride
CID 120658799
1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride
CID 171707634
1-(3-hydroxypyrrolidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 62916903
1-[3-(1,2,4-triazol-1-yl)propanoyl]piperazine-2-carbonitrile
CID 79085271
1-(3-methylpiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 42938651
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride
CID 119634941
1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 133114869
1-[1-[3-(1,2,4-triazol-1-yl)propanoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79309123
3-[4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl]propanoic acid
CID 43522089
4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one
CID 60718090
2-[4-[3-(1,2,4-triazol-1-yl)propanoyl]morpholin-2-yl]acetic acid
CID 66421547

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one (CID 66211984) is 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one is O=C(CCn1cncn1)N1CC2CNCC2C1.
What is the InChIKey of 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is JPANRYFICOYYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O/c17-11(1-2-16-8-13-7-14-16)15-5-9-3-12-4-10(9)6-15/h7-10,12H,1-6H2.
What are the key properties of 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one?
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 235.29 g/mol, XLogP of -0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 66211984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).