(3aR,6aS)-3-(4-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C18H15ClN4O4 — CID 98185805

IUPAC(3aR,6aS)-3-(4-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCOc1cc(OC)cc(N2C(=O)[C@H]3N=NN(c4ccc(Cl)cc4)[C@H]3C2=O)c1
InChIInChI=1S/C18H15ClN4O4/c1-26-13-7-12(8-14(9-13)27-2)22-17(24)15-16(18(22)25)23(21-20-15)11-5-3-10(19)4-6-11/h3-9,15-16H,1-2H3/t15-,16+/m0/s1
InChIKeyJPSSDIFFXCRXLR-JKSUJKDBSA-N
MW386.80 g/mol
LogP2.86
Rot. Bonds4

About (3aR,6aS)-3-(4-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aR,6aS)-3-(4-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98185805) has the molecular formula C18H15ClN4O4 and a molecular weight of 386.80 g/mol. Its IUPAC name is (3aR,6aS)-3-(4-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-3-(4-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID98185805
Molecular FormulaC18H15ClN4O4
Molecular Weight386.80 g/mol
Exact Mass386.08
IUPAC Name(3aR,6aS)-3-(4-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCOc1cc(OC)cc(N2C(=O)[C@H]3N=NN(c4ccc(Cl)cc4)[C@H]3C2=O)c1
InChIInChI=1S/C18H15ClN4O4/c1-26-13-7-12(8-14(9-13)27-2)22-17(24)15-16(18(22)25)23(21-20-15)11-5-3-10(19)4-6-11/h3-9,15-16H,1-2H3/t15-,16+/m0/s1
InChIKeyJPSSDIFFXCRXLR-JKSUJKDBSA-N
XLogP2.86
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.80
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aR)-3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369254
3-(3-chlorophenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 46377192
(3aS,6aS)-3-(4-chlorophenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185737
(3aS,6aS)-3-(4-chlorophenyl)-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369540
(3aS,6aR)-5-(4-ethylphenyl)-3-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185704
(3aR,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185763
(3aS,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185764
(3aR,6aS)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98175594
(3aR,6aR)-3-(3,5-dimethylphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 92766508
(3aR,6aS)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 51630584
(3aS,6aR)-5-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 30849005
3-(3-chloro-4-methylphenyl)-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 46377187

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-(4-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aR,6aS)-3-(4-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98185805) is (3aR,6aS)-3-(4-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-3-(4-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aR,6aS)-3-(4-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1cc(OC)cc(N2C(=O)[C@H]3N=NN(c4ccc(Cl)cc4)[C@H]3C2=O)c1.
What is the InChIKey of (3aR,6aS)-3-(4-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is JPSSDIFFXCRXLR-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H15ClN4O4/c1-26-13-7-12(8-14(9-13)27-2)22-17(24)15-16(18(22)25)23(21-20-15)11-5-3-10(19)4-6-11/h3-9,15-16H,1-2H3/t15-,16+/m0/s1.
What are the key properties of (3aR,6aS)-3-(4-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aR,6aS)-3-(4-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 386.80 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-(4-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98185805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).