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

C18H15ClN4O2 — CID 98185850

IUPAC(3aR,6aS)-5-(3-chlorophenyl)-3-(2-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCCc1ccccc1N1N=N[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21
InChIInChI=1S/C18H15ClN4O2/c1-2-11-6-3-4-9-14(11)23-16-15(20-21-23)17(24)22(18(16)25)13-8-5-7-12(19)10-13/h3-10,15-16H,2H2,1H3/t15-,16+/m0/s1
InChIKeyGBCFTTBRQKJBIB-JKSUJKDBSA-N
MW354.80 g/mol
LogP3.40
Rot. Bonds3

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

(3aR,6aS)-5-(3-chlorophenyl)-3-(2-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98185850) has the molecular formula C18H15ClN4O2 and a molecular weight of 354.80 g/mol. Its IUPAC name is (3aR,6aS)-5-(3-chlorophenyl)-3-(2-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-(3-chlorophenyl)-3-(2-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID98185850
Molecular FormulaC18H15ClN4O2
Molecular Weight354.80 g/mol
Exact Mass354.09
IUPAC Name(3aR,6aS)-5-(3-chlorophenyl)-3-(2-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCCc1ccccc1N1N=N[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21
InChIInChI=1S/C18H15ClN4O2/c1-2-11-6-3-4-9-14(11)23-16-15(20-21-23)17(24)22(18(16)25)13-8-5-7-12(19)10-13/h3-10,15-16H,2H2,1H3/t15-,16+/m0/s1
InChIKeyGBCFTTBRQKJBIB-JKSUJKDBSA-N
XLogP3.40
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 53.40
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-(3-chlorophenyl)-3-(2,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369319
(3aS,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185764
(3aR,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185763
3-(3-chlorophenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 46377192
(3aR,6aR)-3-(3-chlorophenyl)-5-(2,3-dihydro-1H-inden-5-yl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 92880017
(3aS,6aS)-5-(4-ethylphenyl)-3-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98173803
(3aR,6aR)-5-(3-chlorophenyl)-3-[(2,4,6-trimethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98176014
(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-(2-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98367822
(3aR,6aS)-5-(3-fluoro-4-methylphenyl)-3-(2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369360
2-[(3aS,6aS)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethylphenyl)acetamide
CID 98207901
(3aS,6aR)-5-(2-methylphenyl)-3-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 1225089

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(3-chlorophenyl)-3-(2-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aR,6aS)-5-(3-chlorophenyl)-3-(2-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98185850) is (3aR,6aS)-5-(3-chlorophenyl)-3-(2-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-(3-chlorophenyl)-3-(2-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-(3-chlorophenyl)-3-(2-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is CCc1ccccc1N1N=N[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21.
What is the InChIKey of (3aR,6aS)-5-(3-chlorophenyl)-3-(2-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is GBCFTTBRQKJBIB-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H15ClN4O2/c1-2-11-6-3-4-9-14(11)23-16-15(20-21-23)17(24)22(18(16)25)13-8-5-7-12(19)10-13/h3-10,15-16H,2H2,1H3/t15-,16+/m0/s1.
What are the key properties of (3aR,6aS)-5-(3-chlorophenyl)-3-(2-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aR,6aS)-5-(3-chlorophenyl)-3-(2-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 354.80 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(3-chlorophenyl)-3-(2-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98185850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).