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

C18H14ClFN4O3 — CID 7245578

IUPAC(3aS,6aS)-3-[(2-chloro-4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCOc1ccc(N2C(=O)[C@H]3N=NN(Cc4ccc(F)cc4Cl)[C@@H]3C2=O)cc1
InChIInChI=1S/C18H14ClFN4O3/c1-27-13-6-4-12(5-7-13)24-17(25)15-16(18(24)26)23(22-21-15)9-10-2-3-11(20)8-14(10)19/h2-8,15-16H,9H2,1H3/t15-,16-/m0/s1
InChIKeyPRSJIFVAKDZPGC-HOTGVXAUSA-N
MW388.79 g/mol
LogP2.98
Rot. Bonds4

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

(3aS,6aS)-3-[(2-chloro-4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 7245578) has the molecular formula C18H14ClFN4O3 and a molecular weight of 388.79 g/mol. Its IUPAC name is (3aS,6aS)-3-[(2-chloro-4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-3-[(2-chloro-4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID7245578
Molecular FormulaC18H14ClFN4O3
Molecular Weight388.79 g/mol
Exact Mass388.07
IUPAC Name(3aS,6aS)-3-[(2-chloro-4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCOc1ccc(N2C(=O)[C@H]3N=NN(Cc4ccc(F)cc4Cl)[C@@H]3C2=O)cc1
InChIInChI=1S/C18H14ClFN4O3/c1-27-13-6-4-12(5-7-13)24-17(25)15-16(18(24)26)23(22-21-15)9-10-2-3-11(20)8-14(10)19/h2-8,15-16H,9H2,1H3/t15-,16-/m0/s1
InChIKeyPRSJIFVAKDZPGC-HOTGVXAUSA-N
XLogP2.98
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.79
LogP ≤ 52.98
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

3-[(2-chloro-4-fluorophenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 16832431
3-[(2-chlorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 18591033
(3aR,6aS)-3-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245689
(3aS,6aS)-3-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245829
(3aR,6aR)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 41287081
(3aR,6aS)-5-(3,4-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208293
(3aR,6aS)-5-(4-methoxyphenyl)-3-[(2-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245667
(3aR,6aS)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98175594
methyl 3-[[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]methyl]-4-methoxybenzoate
CID 20855415
(3aR,6aS)-5-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245808
(3aR,6aR)-5-(4-fluorophenyl)-3-[(4-propan-2-ylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245657
5-(4-ethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 46253728

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-[(2-chloro-4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aS,6aS)-3-[(2-chloro-4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 7245578) is (3aS,6aS)-3-[(2-chloro-4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-3-[(2-chloro-4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-3-[(2-chloro-4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1ccc(N2C(=O)[C@H]3N=NN(Cc4ccc(F)cc4Cl)[C@@H]3C2=O)cc1.
What is the InChIKey of (3aS,6aS)-3-[(2-chloro-4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is PRSJIFVAKDZPGC-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H14ClFN4O3/c1-27-13-6-4-12(5-7-13)24-17(25)15-16(18(24)26)23(22-21-15)9-10-2-3-11(20)8-14(10)19/h2-8,15-16H,9H2,1H3/t15-,16-/m0/s1.
What are the key properties of (3aS,6aS)-3-[(2-chloro-4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aS,6aS)-3-[(2-chloro-4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 388.79 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-[(2-chloro-4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 7245578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).