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

C17H13ClN4O2 — CID 98185763

IUPAC(3aR,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1ccc(N2N=N[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)cc1
InChIInChI=1S/C17H13ClN4O2/c1-10-5-7-12(8-6-10)22-15-14(19-20-22)16(23)21(17(15)24)13-4-2-3-11(18)9-13/h2-9,14-15H,1H3/t14-,15+/m0/s1
InChIKeyKKINEKKVDWWZJJ-LSDHHAIUSA-N
MW340.77 g/mol
LogP3.15
Rot. Bonds2

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

(3aR,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98185763) has the molecular formula C17H13ClN4O2 and a molecular weight of 340.77 g/mol. Its IUPAC name is (3aR,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID98185763
Molecular FormulaC17H13ClN4O2
Molecular Weight340.77 g/mol
Exact Mass340.07
IUPAC Name(3aR,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1ccc(N2N=N[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)cc1
InChIInChI=1S/C17H13ClN4O2/c1-10-5-7-12(8-6-10)22-15-14(19-20-22)16(23)21(17(15)24)13-4-2-3-11(18)9-13/h2-9,14-15H,1H3/t14-,15+/m0/s1
InChIKeyKKINEKKVDWWZJJ-LSDHHAIUSA-N
XLogP3.15
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 53.15
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

(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-(2,5-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369319
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-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369540
(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
(3aR,6aS)-5-(3-chlorophenyl)-3-(2-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185850
(3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 51661678
(3aS,6aS)-3-(4-chlorophenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185737
(3aS,6aR)-5-(3-fluorophenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369550
(3aR,6aR)-5-(3-chlorophenyl)-3-[(2,4,6-trimethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98176014
(3aR,6aR)-3-(3,5-dimethylphenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 92766508
(3aS,6aR)-3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369254

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aR,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98185763) is (3aR,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1ccc(N2N=N[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)cc1.
What is the InChIKey of (3aR,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is KKINEKKVDWWZJJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H13ClN4O2/c1-10-5-7-12(8-6-10)22-15-14(19-20-22)16(23)21(17(15)24)13-4-2-3-11(18)9-13/h2-9,14-15H,1H3/t14-,15+/m0/s1.
What are the key properties of (3aR,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aR,6aS)-5-(3-chlorophenyl)-3-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 340.77 g/mol, XLogP of 3.15, 2 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-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98185763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).