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

C12H19N5O — CID 66212269

IUPAC1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC1C2CNCC2CN1C(=O)C(C)n1cncn1
InChIInChI=1S/C12H19N5O/c1-8-11-4-13-3-10(11)5-16(8)12(18)9(2)17-7-14-6-15-17/h6-11,13H,3-5H2,1-2H3
InChIKeySQBYOAKUCYCZSQ-UHFFFAOYSA-N
MW249.32 g/mol
LogP-0.09
Rot. Bonds2

About 1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(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)-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 66212269) 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)-2-(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)-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID66212269
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)-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC1C2CNCC2CN1C(=O)C(C)n1cncn1
InChIInChI=1S/C12H19N5O/c1-8-11-4-13-3-10(11)5-16(8)12(18)9(2)17-7-14-6-15-17/h6-11,13H,3-5H2,1-2H3
InChIKeySQBYOAKUCYCZSQ-UHFFFAOYSA-N
XLogP-0.09
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 5-0.09
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)-2-(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)-2-(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)-2-(1,2,4-triazol-1-yl)propan-1-one (CID 66212269) is 1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(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)-2-(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)-2-(1,2,4-triazol-1-yl)propan-1-one is CC1C2CNCC2CN1C(=O)C(C)n1cncn1.
What is the InChIKey of 1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is SQBYOAKUCYCZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c1-8-11-4-13-3-10(11)5-16(8)12(18)9(2)17-7-14-6-15-17/h6-11,13H,3-5H2,1-2H3.
What are the key properties of 1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(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)-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 249.32 g/mol, XLogP of -0.09, 2 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)-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 66212269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).