(3aS,6aR)-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

C12H17N5O2 — CID 77078962

IUPAC(3aS,6aR)-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCCn1ncnc1CN1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C12H17N5O2/c1-3-17-10(13-7-14-17)6-16-4-8-9(5-16)12(19)15(2)11(8)18/h7-9H,3-6H2,1-2H3/t8-,9+
InChIKeyPDMYAAQJQZRUCO-DTORHVGOSA-N
MW263.30 g/mol
LogP-0.66
Rot. Bonds3

About (3aS,6aR)-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

(3aS,6aR)-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (PubChem CID 77078962) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is (3aS,6aR)-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aS,6aR)-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
PubChem CID77078962
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name(3aS,6aR)-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCCn1ncnc1CN1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C12H17N5O2/c1-3-17-10(13-7-14-17)6-16-4-8-9(5-16)12(19)15(2)11(8)18/h7-9H,3-6H2,1-2H3/t8-,9+
InChIKeyPDMYAAQJQZRUCO-DTORHVGOSA-N
XLogP-0.66
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,6aR)-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione with MolForge

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Related Compounds

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1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-methylpiperidin-4-ol
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6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682003
3-(bromomethyl)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine
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2-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]propanoic acid
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5-[[(3S)-3-(cyclopentylmethyl)pyrrolidin-1-yl]methyl]-1-ethyl-1,2,4-triazole
CID 100699656
1-[[(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methyl]-4-methylpiperazine
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N-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methanesulfonamide
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methyl 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The IUPAC name of (3aS,6aR)-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (CID 77078962) is (3aS,6aR)-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aS,6aR)-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for (3aS,6aR)-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is CCn1ncnc1CN1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The InChIKey is PDMYAAQJQZRUCO-DTORHVGOSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-3-17-10(13-7-14-17)6-16-4-8-9(5-16)12(19)15(2)11(8)18/h7-9H,3-6H2,1-2H3/t8-,9+.
What are the key properties of (3aS,6aR)-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
(3aS,6aR)-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione has a molecular weight of 263.30 g/mol, XLogP of -0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 77078962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).