1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one

C13H21N5O — CID 66243127

IUPAC1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC1(C)C2CNCC2CN1C(=O)CCn1cncn1
InChIInChI=1S/C13H21N5O/c1-13(2)11-6-14-5-10(11)7-18(13)12(19)3-4-17-9-15-8-16-17/h8-11,14H,3-7H2,1-2H3
InChIKeyYTCMFCNBEODOEE-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.12
Rot. Bonds3

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

1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 66243127) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID66243127
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC1(C)C2CNCC2CN1C(=O)CCn1cncn1
InChIInChI=1S/C13H21N5O/c1-13(2)11-6-14-5-10(11)7-18(13)12(19)3-4-17-9-15-8-16-17/h8-11,14H,3-7H2,1-2H3
InChIKeyYTCMFCNBEODOEE-UHFFFAOYSA-N
XLogP0.12
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[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-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one (CID 66243127) is 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one is CC1(C)C2CNCC2CN1C(=O)CCn1cncn1.
What is the InChIKey of 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is YTCMFCNBEODOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O/c1-13(2)11-6-14-5-10(11)7-18(13)12(19)3-4-17-9-15-8-16-17/h8-11,14H,3-7H2,1-2H3.
What are the key properties of 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one?
1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 263.34 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 66243127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).