(3aS,6aS)-5-(3,4-dimethylphenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C21H22N4O2 — CID 7245928

IUPAC(3aS,6aS)-5-(3,4-dimethylphenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCCc1ccc(CN2N=N[C@@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@H]32)cc1
InChIInChI=1S/C21H22N4O2/c1-4-15-6-8-16(9-7-15)12-24-19-18(22-23-24)20(26)25(21(19)27)17-10-5-13(2)14(3)11-17/h5-11,18-19H,4,12H2,1-3H3/t18-,19-/m0/s1
InChIKeyIBVJJLZUOHGYOH-OALUTQOASA-N
MW362.43 g/mol
LogP3.36
Rot. Bonds4

About (3aS,6aS)-5-(3,4-dimethylphenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aS,6aS)-5-(3,4-dimethylphenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 7245928) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is (3aS,6aS)-5-(3,4-dimethylphenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-5-(3,4-dimethylphenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID7245928
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name(3aS,6aS)-5-(3,4-dimethylphenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCCc1ccc(CN2N=N[C@@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@H]32)cc1
InChIInChI=1S/C21H22N4O2/c1-4-15-6-8-16(9-7-15)12-24-19-18(22-23-24)20(26)25(21(19)27)17-10-5-13(2)14(3)11-17/h5-11,18-19H,4,12H2,1-3H3/t18-,19-/m0/s1
InChIKeyIBVJJLZUOHGYOH-OALUTQOASA-N
XLogP3.36
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.36
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

(3aR,6aR)-3-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245918
(3aS,6aS)-5-(3,4-difluorophenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208297
(3aR,6aR)-5-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 92734537
(3aS,6aS)-5-(4-ethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208362
(3aS,6aR)-5-(2-chlorophenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208426
3-benzyl-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 20855451
2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 41236624
(3aS,6aS)-3-benzyl-5-(3-chloro-4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7246021
(3aR,6aS)-5-(3,4-difluorophenyl)-3-[(4-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208293
2-[(3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 98186936
methyl 3-[[(3aS,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]methyl]-4-methoxybenzoate
CID 98208372
(3aS,6aR)-5-(4-methylphenyl)-3-[(3-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98208112

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(3,4-dimethylphenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aS,6aS)-5-(3,4-dimethylphenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 7245928) is (3aS,6aS)-5-(3,4-dimethylphenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-5-(3,4-dimethylphenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-5-(3,4-dimethylphenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is CCc1ccc(CN2N=N[C@@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@H]32)cc1.
What is the InChIKey of (3aS,6aS)-5-(3,4-dimethylphenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is IBVJJLZUOHGYOH-OALUTQOASA-N. The full InChI is InChI=1S/C21H22N4O2/c1-4-15-6-8-16(9-7-15)12-24-19-18(22-23-24)20(26)25(21(19)27)17-10-5-13(2)14(3)11-17/h5-11,18-19H,4,12H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of (3aS,6aS)-5-(3,4-dimethylphenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aS,6aS)-5-(3,4-dimethylphenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 362.43 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(3,4-dimethylphenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 7245928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).