1-(4-methyl-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

C12H19N5O — CID 66212854

IUPAC1-(4-methyl-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
SMILESCC1C2CNCC2CN1C(=O)CCn1cncn1
InChIInChI=1S/C12H19N5O/c1-9-11-5-13-4-10(11)6-17(9)12(18)2-3-16-8-14-7-15-16/h7-11,13H,2-6H2,1H3
InChIKeyYGOASHNRJSIBQK-UHFFFAOYSA-N
MW249.32 g/mol
LogP-0.27
Rot. Bonds3

About 1-(4-methyl-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-(4-methyl-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 66212854) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is 1-(4-methyl-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-(4-methyl-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 CID66212854
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name1-(4-methyl-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
SMILESCC1C2CNCC2CN1C(=O)CCn1cncn1
InChIInChI=1S/C12H19N5O/c1-9-11-5-13-4-10(11)6-17(9)12(18)2-3-16-8-14-7-15-16/h7-11,13H,2-6H2,1H3
InChIKeyYGOASHNRJSIBQK-UHFFFAOYSA-N
XLogP-0.27
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-methyl-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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-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-(4-methyl-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 66212854) is 1-(4-methyl-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-(4-methyl-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-(4-methyl-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 CC1C2CNCC2CN1C(=O)CCn1cncn1.
What is the InChIKey of 1-(4-methyl-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 YGOASHNRJSIBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c1-9-11-5-13-4-10(11)6-17(9)12(18)2-3-16-8-14-7-15-16/h7-11,13H,2-6H2,1H3.
What are the key properties of 1-(4-methyl-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-(4-methyl-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 249.32 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-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 66212854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).