(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

C19H13FN6O3 — CID 98186948

IUPAC(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
SMILESO=C1[C@@H]2N=NN(Cc3nc(-c4ccccc4)no3)[C@H]2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C19H13FN6O3/c20-12-6-8-13(9-7-12)26-18(27)15-16(19(26)28)25(24-22-15)10-14-21-17(23-29-14)11-4-2-1-3-5-11/h1-9,15-16H,10H2/t15-,16-/m1/s1
InChIKeyIWZVZCBLUCVPKX-HZPDHXFCSA-N
MW392.35 g/mol
LogP2.37
Rot. Bonds4

About (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

(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 (PubChem CID 98186948) has the molecular formula C19H13FN6O3 and a molecular weight of 392.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98186948
Molecular FormulaC19H13FN6O3
Molecular Weight392.35 g/mol
Exact Mass392.10
IUPAC Name(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
SMILESO=C1[C@@H]2N=NN(Cc3nc(-c4ccccc4)no3)[C@H]2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C19H13FN6O3/c20-12-6-8-13(9-7-12)26-18(27)15-16(19(26)28)25(24-22-15)10-14-21-17(23-29-14)11-4-2-1-3-5-11/h1-9,15-16H,10H2/t15-,16-/m1/s1
InChIKeyIWZVZCBLUCVPKX-HZPDHXFCSA-N
XLogP2.37
TPSA104.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aS)-5-(4-methylphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98257153
(3aR,6aS)-5-(4-methylphenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98257156
(3aR,6aR)-5-(3-fluorophenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98257119
3-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 45499265
(3aR,6aS)-5-(3-chlorophenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98256957
(3aS,6aS)-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98170515
(3aS,6aS)-3-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98188448
(3aS,6aS)-5-(3-fluorophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98257066
(3aS,6aS)-3-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98168329
(3aR,6aS)-3-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98168320
(3aR,6aS)-5-(4-bromophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98167033
5-(4-methoxyphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 53017912

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@@H]2N=NN(Cc3nc(-c4ccccc4)no3)[C@H]2C(=O)N1c1ccc(F)cc1.
What is the InChIKey of (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?
The InChIKey is IWZVZCBLUCVPKX-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H13FN6O3/c20-12-6-8-13(9-7-12)26-18(27)15-16(19(26)28)25(24-22-15)10-14-21-17(23-29-14)11-4-2-1-3-5-11/h1-9,15-16H,10H2/t15-,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 392.35 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98186948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).