(3aS,6aS)-3-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C17H12ClFN4O2 — CID 7245829

IUPAC(3aS,6aS)-3-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESO=C1[C@H]2N=NN(Cc3ccccc3Cl)[C@@H]2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C17H12ClFN4O2/c18-13-4-2-1-3-10(13)9-22-15-14(20-21-22)16(24)23(17(15)25)12-7-5-11(19)6-8-12/h1-8,14-15H,9H2/t14-,15-/m0/s1
InChIKeyRAELTFMPEFUALW-GJZGRUSLSA-N
MW358.76 g/mol
LogP2.97
Rot. Bonds3

About (3aS,6aS)-3-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aS,6aS)-3-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 7245829) has the molecular formula C17H12ClFN4O2 and a molecular weight of 358.76 g/mol. Its IUPAC name is (3aS,6aS)-3-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-3-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID7245829
Molecular FormulaC17H12ClFN4O2
Molecular Weight358.76 g/mol
Exact Mass358.06
IUPAC Name(3aS,6aS)-3-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESO=C1[C@H]2N=NN(Cc3ccccc3Cl)[C@@H]2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C17H12ClFN4O2/c18-13-4-2-1-3-10(13)9-22-15-14(20-21-22)16(24)23(17(15)25)12-7-5-11(19)6-8-12/h1-8,14-15H,9H2/t14-,15-/m0/s1
InChIKeyRAELTFMPEFUALW-GJZGRUSLSA-N
XLogP2.97
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.76
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aS)-5-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245808
3-[(2-chlorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 18591033
3-[(2-chloro-4-fluorophenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 16832431
(3aS,6aS)-3-[(2-chloro-4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245578
(3aS,6aR)-3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245891
3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 18591144
(3aR,6aR)-5-(4-fluorophenyl)-3-[(4-propan-2-ylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245657
2-[(3aR,6aR)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-chlorophenyl)acetamide
CID 7245521
(3aR,6aR)-3-benzyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245597
2-[(3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dichlorophenyl)acetamide
CID 98203740
(3aR,6aS)-3-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245689
(3aR,6aR)-5-(4-fluorophenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98186948

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aS,6aS)-3-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 7245829) is (3aS,6aS)-3-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-3-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-3-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is O=C1[C@H]2N=NN(Cc3ccccc3Cl)[C@@H]2C(=O)N1c1ccc(F)cc1.
What is the InChIKey of (3aS,6aS)-3-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is RAELTFMPEFUALW-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H12ClFN4O2/c18-13-4-2-1-3-10(13)9-22-15-14(20-21-22)16(24)23(17(15)25)12-7-5-11(19)6-8-12/h1-8,14-15H,9H2/t14-,15-/m0/s1.
What are the key properties of (3aS,6aS)-3-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aS,6aS)-3-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 358.76 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 7245829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).