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

C15H15N5O2 — CID 154569468

IUPAC(3aS,6aS)-5-[2-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
SMILESO=C1C[C@H]2CN(C(=O)c3ccccc3-n3cncn3)C[C@H]2N1
InChIInChI=1S/C15H15N5O2/c21-14-5-10-6-19(7-12(10)18-14)15(22)11-3-1-2-4-13(11)20-9-16-8-17-20/h1-4,8-10,12H,5-7H2,(H,18,21)/t10-,12+/m0/s1
InChIKeyZNEAUEUWMJTRDW-CMPLNLGQSA-N
MW297.32 g/mol
LogP0.23
Rot. Bonds2

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

(3aS,6aS)-5-[2-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one (PubChem CID 154569468) has the molecular formula C15H15N5O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is (3aS,6aS)-5-[2-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one.

Molecular Properties

Compound Name(3aS,6aS)-5-[2-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
PubChem CID154569468
Molecular FormulaC15H15N5O2
Molecular Weight297.32 g/mol
Exact Mass297.12
IUPAC Name(3aS,6aS)-5-[2-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
SMILESO=C1C[C@H]2CN(C(=O)c3ccccc3-n3cncn3)C[C@H]2N1
InChIInChI=1S/C15H15N5O2/c21-14-5-10-6-19(7-12(10)18-14)15(22)11-3-1-2-4-13(11)20-9-16-8-17-20/h1-4,8-10,12H,5-7H2,(H,18,21)/t10-,12+/m0/s1
InChIKeyZNEAUEUWMJTRDW-CMPLNLGQSA-N
XLogP0.23
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 172666125
(3aS,6aS)-5-(2-chloro-5-pyrazol-1-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 146044148
(3aS,6aS)-5-(1-oxo-2,3-dihydroindene-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 146046163
[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 172658925
1,1-dimethyl-3-[(3S,4R)-4-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]urea
CID 72881887
2-(1,2,4-triazol-1-yl)benzoic acid;hydrochloride
CID 50853299
(4-cyclopropyl-2-methylpiperazin-1-yl)-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 162635585
[(3S)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 97278039
[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 96577246
(3aS,6aS)-5-(3-methyl-1-propylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 146044186
2-methyl-1-[6-[2-(1,2,4-triazol-1-yl)benzoyl]-2,6-diazaspiro[3.3]heptan-2-yl]propan-1-one
CID 167752272
(3aS,6aS)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 146038788

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[2-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The IUPAC name of (3aS,6aS)-5-[2-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one (CID 154569468) is (3aS,6aS)-5-[2-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one.
What is the SMILES notation for (3aS,6aS)-5-[2-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The canonical SMILES for (3aS,6aS)-5-[2-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one is O=C1C[C@H]2CN(C(=O)c3ccccc3-n3cncn3)C[C@H]2N1.
What is the InChIKey of (3aS,6aS)-5-[2-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The InChIKey is ZNEAUEUWMJTRDW-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H15N5O2/c21-14-5-10-6-19(7-12(10)18-14)15(22)11-3-1-2-4-13(11)20-9-16-8-17-20/h1-4,8-10,12H,5-7H2,(H,18,21)/t10-,12+/m0/s1.
What are the key properties of (3aS,6aS)-5-[2-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
(3aS,6aS)-5-[2-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one has a molecular weight of 297.32 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[2-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one is sourced from PubChem (CID 154569468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).