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

C18H15FN4O2 — CID 7245634

IUPAC(3aS,6aR)-5-(4-fluorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1cccc(CN2N=N[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)c1
InChIInChI=1S/C18H15FN4O2/c1-11-3-2-4-12(9-11)10-22-16-15(20-21-22)17(24)23(18(16)25)14-7-5-13(19)6-8-14/h2-9,15-16H,10H2,1H3/t15-,16+/m1/s1
InChIKeyKJHGNUMMYZWLOV-CVEARBPZSA-N
MW338.34 g/mol
LogP2.63
Rot. Bonds3

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

(3aS,6aR)-5-(4-fluorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 7245634) has the molecular formula C18H15FN4O2 and a molecular weight of 338.34 g/mol. Its IUPAC name is (3aS,6aR)-5-(4-fluorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-5-(4-fluorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID7245634
Molecular FormulaC18H15FN4O2
Molecular Weight338.34 g/mol
Exact Mass338.12
IUPAC Name(3aS,6aR)-5-(4-fluorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCc1cccc(CN2N=N[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)c1
InChIInChI=1S/C18H15FN4O2/c1-11-3-2-4-12(9-11)10-22-16-15(20-21-22)17(24)23(18(16)25)14-7-5-13(19)6-8-14/h2-9,15-16H,10H2,1H3/t15-,16+/m1/s1
InChIKeyKJHGNUMMYZWLOV-CVEARBPZSA-N
XLogP2.63
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 52.63
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)-5-(4-methylphenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208112
5-(4-chlorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 18591016
(3aR,6aR)-5-(4-ethoxyphenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245841
(3aR,6aS)-5-(3-chloro-4-methoxyphenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7246029
5-(4-ethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 46253728
(3aS,6aS)-5-(3,4-difluorophenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208285
(3aS,6aS)-5-(2-chlorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7246062
(3aR,6aS)-3-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245689
(3aR,6aR)-5-(4-fluorophenyl)-3-[(4-propan-2-ylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245657
(3aS,6aS)-3-[(3-bromo-4-methoxyphenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98187055
(3aS,6aS)-5-(4-ethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208362
(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 (3aS,6aR)-5-(4-fluorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aS,6aR)-5-(4-fluorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 7245634) is (3aS,6aR)-5-(4-fluorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-5-(4-fluorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aS,6aR)-5-(4-fluorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is Cc1cccc(CN2N=N[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)c1.
What is the InChIKey of (3aS,6aR)-5-(4-fluorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is KJHGNUMMYZWLOV-CVEARBPZSA-N. The full InChI is InChI=1S/C18H15FN4O2/c1-11-3-2-4-12(9-11)10-22-16-15(20-21-22)17(24)23(18(16)25)14-7-5-13(19)6-8-14/h2-9,15-16H,10H2,1H3/t15-,16+/m1/s1.
What are the key properties of (3aS,6aR)-5-(4-fluorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aS,6aR)-5-(4-fluorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 338.34 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(4-fluorophenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 7245634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).