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

C18H14F2N4O2 — CID 98369346

IUPAC(3aR,6aS)-3,5-bis(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1ccc(N2C(=O)[C@H]3N=NN(c4ccc(C)c(F)c4)[C@H]3C2=O)cc1F
InChIInChI=1S/C18H14F2N4O2/c1-9-3-5-11(7-13(9)19)23-17(25)15-16(18(23)26)24(22-21-15)12-6-4-10(2)14(20)8-12/h3-8,15-16H,1-2H3/t15-,16+/m0/s1
InChIKeyGHNNRPJJBIKUMQ-JKSUJKDBSA-N
MW356.33 g/mol
LogP3.08
Rot. Bonds2

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

(3aR,6aS)-3,5-bis(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98369346) has the molecular formula C18H14F2N4O2 and a molecular weight of 356.33 g/mol. Its IUPAC name is (3aR,6aS)-3,5-bis(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-3,5-bis(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID98369346
Molecular FormulaC18H14F2N4O2
Molecular Weight356.33 g/mol
Exact Mass356.11
IUPAC Name(3aR,6aS)-3,5-bis(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1ccc(N2C(=O)[C@H]3N=NN(c4ccc(C)c(F)c4)[C@H]3C2=O)cc1F
InChIInChI=1S/C18H14F2N4O2/c1-9-3-5-11(7-13(9)19)23-17(25)15-16(18(23)26)24(22-21-15)12-6-4-10(2)14(20)8-12/h3-8,15-16H,1-2H3/t15-,16+/m0/s1
InChIKeyGHNNRPJJBIKUMQ-JKSUJKDBSA-N
XLogP3.08
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.08
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)-3-(4-chlorophenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185737
(3aS,6aR)-5-(3,4-dimethoxyphenyl)-3-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369464
(3aR,6aS)-3-(3-fluoro-4-methylphenyl)-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369525
3-(3-chloro-4-methylphenyl)-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 46377187
(3aR,6aS)-5-(3-fluoro-4-methylphenyl)-3-(2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369360
3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 46377143
(3aR,6aS)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369293
(3aS,6aR)-3-(2,4-dimethylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 92879981
(3aS,6aS)-3-(3-chloro-4-methylphenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369183
5-(3,4-difluorophenyl)-3-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 46377185
(3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 51661678
(3aR,6aR)-5-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 30849180

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3,5-bis(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aR,6aS)-3,5-bis(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98369346) is (3aR,6aS)-3,5-bis(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-3,5-bis(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aR,6aS)-3,5-bis(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1ccc(N2C(=O)[C@H]3N=NN(c4ccc(C)c(F)c4)[C@H]3C2=O)cc1F.
What is the InChIKey of (3aR,6aS)-3,5-bis(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is GHNNRPJJBIKUMQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H14F2N4O2/c1-9-3-5-11(7-13(9)19)23-17(25)15-16(18(23)26)24(22-21-15)12-6-4-10(2)14(20)8-12/h3-8,15-16H,1-2H3/t15-,16+/m0/s1.
What are the key properties of (3aR,6aS)-3,5-bis(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aR,6aS)-3,5-bis(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 356.33 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3,5-bis(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98369346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).