3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C17H11Cl2FN4O2 — CID 18591144

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESO=C1C2N=NN(Cc3c(F)cccc3Cl)C2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C17H11Cl2FN4O2/c18-9-4-6-10(7-5-9)24-16(25)14-15(17(24)26)23(22-21-14)8-11-12(19)2-1-3-13(11)20/h1-7,14-15H,8H2
InChIKeyDNBUATFXBNGHIX-UHFFFAOYSA-N
MW393.21 g/mol
LogP3.63
Rot. Bonds3

About 3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 18591144) has the molecular formula C17H11Cl2FN4O2 and a molecular weight of 393.21 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID18591144
Molecular FormulaC17H11Cl2FN4O2
Molecular Weight393.21 g/mol
Exact Mass392.02
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESO=C1C2N=NN(Cc3c(F)cccc3Cl)C2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C17H11Cl2FN4O2/c18-9-4-6-10(7-5-9)24-16(25)14-15(17(24)26)23(22-21-14)8-11-12(19)2-1-3-13(11)20/h1-7,14-15H,8H2
InChIKeyDNBUATFXBNGHIX-UHFFFAOYSA-N
XLogP3.63
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.21
LogP ≤ 53.63
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,6aR)-3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245891
(3aR,6aS)-5-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245808
(3aR,6aR)-3-benzyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245597
(3aS,6aS)-3-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245829
5-(4-chlorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 18591016
(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)-5-(3,4-difluorophenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208285
(3aR,6aR)-3-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245918
3-[(2-chlorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 18591033
2-[(3aS,6aR)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dichlorophenyl)acetamide
CID 98203740
(3aR,6aR)-5-(4-fluorophenyl)-3-[(4-propan-2-ylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245657
(3aS,6aR)-3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98314306

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 18591144) is 3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is O=C1C2N=NN(Cc3c(F)cccc3Cl)C2C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is DNBUATFXBNGHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2FN4O2/c18-9-4-6-10(7-5-9)24-16(25)14-15(17(24)26)23(22-21-14)8-11-12(19)2-1-3-13(11)20/h1-7,14-15H,8H2.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 393.21 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 18591144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).