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

C17H13ClN4O2 — CID 7245597

IUPAC(3aR,6aR)-3-benzyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESO=C1[C@@H]2N=NN(Cc3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN4O2/c18-12-6-8-13(9-7-12)22-16(23)14-15(17(22)24)21(20-19-14)10-11-4-2-1-3-5-11/h1-9,14-15H,10H2/t14-,15-/m1/s1
InChIKeyGBGSFOLWOKWITG-HUUCEWRRSA-N
MW340.77 g/mol
LogP2.83
Rot. Bonds3

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

(3aR,6aR)-3-benzyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 7245597) has the molecular formula C17H13ClN4O2 and a molecular weight of 340.77 g/mol. Its IUPAC name is (3aR,6aR)-3-benzyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aR)-3-benzyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID7245597
Molecular FormulaC17H13ClN4O2
Molecular Weight340.77 g/mol
Exact Mass340.07
IUPAC Name(3aR,6aR)-3-benzyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESO=C1[C@@H]2N=NN(Cc3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN4O2/c18-12-6-8-13(9-7-12)22-16(23)14-15(17(22)24)21(20-19-14)10-11-4-2-1-3-5-11/h1-9,14-15H,10H2/t14-,15-/m1/s1
InChIKeyGBGSFOLWOKWITG-HUUCEWRRSA-N
XLogP2.83
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 52.83
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

5-(4-chlorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 18591016
(3aR,6aS)-5-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245808
(3aS,6aR)-3-benzyl-5-(4-ethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208172
3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 18591144
(3aS,6aR)-3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245891
(3aR,6aR)-3-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245918
(3aS,6aS)-3-benzyl-5-(3-chloro-4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7246021
3-benzyl-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 20855451
3-[(2-chloro-4-fluorophenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 16832431
(3aS,6aR)-5-(4-methylphenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208112
(3aS,6aS)-5-(3,4-difluorophenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208285
(3aS,6aS)-3-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245829

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3-benzyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aR,6aR)-3-benzyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 7245597) is (3aR,6aR)-3-benzyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aR,6aR)-3-benzyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aR,6aR)-3-benzyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is O=C1[C@@H]2N=NN(Cc3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (3aR,6aR)-3-benzyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is GBGSFOLWOKWITG-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H13ClN4O2/c18-12-6-8-13(9-7-12)22-16(23)14-15(17(22)24)21(20-19-14)10-11-4-2-1-3-5-11/h1-9,14-15H,10H2/t14-,15-/m1/s1.
What are the key properties of (3aR,6aR)-3-benzyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aR,6aR)-3-benzyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 340.77 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-benzyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 7245597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).