(3aR,6aR)-3-(2-bromophenyl)-5-(2,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C18H15BrN4O4 — CID 1116042

IUPAC(3aR,6aR)-3-(2-bromophenyl)-5-(2,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCOc1ccc(OC)c(N2C(=O)[C@@H]3N=NN(c4ccccc4Br)[C@H]3C2=O)c1
InChIInChI=1S/C18H15BrN4O4/c1-26-10-7-8-14(27-2)13(9-10)22-17(24)15-16(18(22)25)23(21-20-15)12-6-4-3-5-11(12)19/h3-9,15-16H,1-2H3/t15-,16-/m1/s1
InChIKeyWOZHTYQPBBTYDU-HZPDHXFCSA-N
MW431.25 g/mol
LogP2.96
Rot. Bonds4

About (3aR,6aR)-3-(2-bromophenyl)-5-(2,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aR,6aR)-3-(2-bromophenyl)-5-(2,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 1116042) has the molecular formula C18H15BrN4O4 and a molecular weight of 431.25 g/mol. Its IUPAC name is (3aR,6aR)-3-(2-bromophenyl)-5-(2,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aR)-3-(2-bromophenyl)-5-(2,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID1116042
Molecular FormulaC18H15BrN4O4
Molecular Weight431.25 g/mol
Exact Mass430.03
IUPAC Name(3aR,6aR)-3-(2-bromophenyl)-5-(2,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCOc1ccc(OC)c(N2C(=O)[C@@H]3N=NN(c4ccccc4Br)[C@H]3C2=O)c1
InChIInChI=1S/C18H15BrN4O4/c1-26-10-7-8-14(27-2)13(9-10)22-17(24)15-16(18(22)25)23(21-20-15)12-6-4-3-5-11(12)19/h3-9,15-16H,1-2H3/t15-,16-/m1/s1
InChIKeyWOZHTYQPBBTYDU-HZPDHXFCSA-N
XLogP2.96
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.25
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369125
3-(3-chlorophenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 46377192
(3aS,6aR)-3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98369254
(3aS,6aR)-5-(2-methylphenyl)-3-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 1225089
(3aS,6aR)-5-(2-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245869
(3aS,6aR)-5-(4-ethylphenyl)-3-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185704
1-(2,5-dimethoxyphenyl)indole-2,3-dione
CID 53359249
(3aS,6aS)-5-(3,4-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98175917
(3aR,6aR)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 41287081
(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-(4-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185805
[(3S,4S)-4-benzoyloxy-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126306170

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3-(2-bromophenyl)-5-(2,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of (3aR,6aR)-3-(2-bromophenyl)-5-(2,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 1116042) is (3aR,6aR)-3-(2-bromophenyl)-5-(2,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for (3aR,6aR)-3-(2-bromophenyl)-5-(2,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for (3aR,6aR)-3-(2-bromophenyl)-5-(2,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1ccc(OC)c(N2C(=O)[C@@H]3N=NN(c4ccccc4Br)[C@H]3C2=O)c1.
What is the InChIKey of (3aR,6aR)-3-(2-bromophenyl)-5-(2,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is WOZHTYQPBBTYDU-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H15BrN4O4/c1-26-10-7-8-14(27-2)13(9-10)22-17(24)15-16(18(22)25)23(21-20-15)12-6-4-3-5-11(12)19/h3-9,15-16H,1-2H3/t15-,16-/m1/s1.
What are the key properties of (3aR,6aR)-3-(2-bromophenyl)-5-(2,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
(3aR,6aR)-3-(2-bromophenyl)-5-(2,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 431.25 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-(2-bromophenyl)-5-(2,5-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 1116042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).