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

C18H15FN4O2S — CID 98369525

IUPAC(3aR,6aS)-3-(3-fluoro-4-methylphenyl)-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCSc1cccc(N2C(=O)[C@H]3N=NN(c4ccc(C)c(F)c4)[C@H]3C2=O)c1
InChIInChI=1S/C18H15FN4O2S/c1-10-6-7-12(9-14(10)19)23-16-15(20-21-23)17(24)22(18(16)25)11-4-3-5-13(8-11)26-2/h3-9,15-16H,1-2H3/t15-,16+/m0/s1
InChIKeySLNJWWJZHAUZIQ-JKSUJKDBSA-N
MW370.41 g/mol
LogP3.35
Rot. Bonds3

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

(3aR,6aS)-3-(3-fluoro-4-methylphenyl)-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98369525) has the molecular formula C18H15FN4O2S and a molecular weight of 370.41 g/mol. Its IUPAC name is (3aR,6aS)-3-(3-fluoro-4-methylphenyl)-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-3-(3-fluoro-4-methylphenyl)-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID98369525
Molecular FormulaC18H15FN4O2S
Molecular Weight370.41 g/mol
Exact Mass370.09
IUPAC Name(3aR,6aS)-3-(3-fluoro-4-methylphenyl)-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCSc1cccc(N2C(=O)[C@H]3N=NN(c4ccc(C)c(F)c4)[C@H]3C2=O)c1
InChIInChI=1S/C18H15FN4O2S/c1-10-6-7-12(9-14(10)19)23-16-15(20-21-23)17(24)22(18(16)25)11-4-3-5-13(8-11)26-2/h3-9,15-16H,1-2H3/t15-,16+/m0/s1
InChIKeySLNJWWJZHAUZIQ-JKSUJKDBSA-N
XLogP3.35
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aR,6aS)-3,5-bis(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369346
(3aS,6aS)-3-(4-chlorophenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185737
(3aR,6aS)-5-(3-fluoro-4-methylphenyl)-3-(2-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369360
(3aS,6aR)-5-(3,4-dimethoxyphenyl)-3-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369464
3-(3-chloro-4-methylphenyl)-5-(3,4-difluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 46377187
(3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 51661678
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,6aR)-5-(3-fluorophenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369550
(3aS,6aS)-3-(4-chlorophenyl)-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369540
(3aS,6aR)-3-(3-fluorophenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 92879990

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-(3-fluoro-4-methylphenyl)-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aR,6aS)-3-(3-fluoro-4-methylphenyl)-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98369525) is (3aR,6aS)-3-(3-fluoro-4-methylphenyl)-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-3-(3-fluoro-4-methylphenyl)-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aR,6aS)-3-(3-fluoro-4-methylphenyl)-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is CSc1cccc(N2C(=O)[C@H]3N=NN(c4ccc(C)c(F)c4)[C@H]3C2=O)c1.
What is the InChIKey of (3aR,6aS)-3-(3-fluoro-4-methylphenyl)-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is SLNJWWJZHAUZIQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H15FN4O2S/c1-10-6-7-12(9-14(10)19)23-16-15(20-21-23)17(24)22(18(16)25)11-4-3-5-13(8-11)26-2/h3-9,15-16H,1-2H3/t15-,16+/m0/s1.
What are the key properties of (3aR,6aS)-3-(3-fluoro-4-methylphenyl)-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aR,6aS)-3-(3-fluoro-4-methylphenyl)-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 370.41 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-(3-fluoro-4-methylphenyl)-5-(3-methylsulfanylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98369525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).