3-(3-chlorophenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C17H13ClN4O3 — CID 46377192

IUPAC3-(3-chlorophenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCOc1cccc(N2C(=O)C3N=NN(c4cccc(Cl)c4)C3C2=O)c1
InChIInChI=1S/C17H13ClN4O3/c1-25-13-7-3-5-11(9-13)21-16(23)14-15(17(21)24)22(20-19-14)12-6-2-4-10(18)8-12/h2-9,14-15H,1H3
InChIKeyWSKUWHKKNDAKHO-UHFFFAOYSA-N
MW356.77 g/mol
LogP2.85
Rot. Bonds3

About 3-(3-chlorophenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

3-(3-chlorophenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 46377192) has the molecular formula C17H13ClN4O3 and a molecular weight of 356.77 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
PubChem CID46377192
Molecular FormulaC17H13ClN4O3
Molecular Weight356.77 g/mol
Exact Mass356.07
IUPAC Name3-(3-chlorophenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
SMILESCOc1cccc(N2C(=O)C3N=NN(c4cccc(Cl)c4)C3C2=O)c1
InChIInChI=1S/C17H13ClN4O3/c1-25-13-7-3-5-11(9-13)21-16(23)14-15(17(21)24)22(20-19-14)12-6-2-4-10(18)8-12/h2-9,14-15H,1H3
InChIKeyWSKUWHKKNDAKHO-UHFFFAOYSA-N
XLogP2.85
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The IUPAC name of 3-(3-chlorophenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 46377192) is 3-(3-chlorophenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.
What is the SMILES notation for 3-(3-chlorophenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The canonical SMILES for 3-(3-chlorophenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1cccc(N2C(=O)C3N=NN(c4cccc(Cl)c4)C3C2=O)c1.
What is the InChIKey of 3-(3-chlorophenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
The InChIKey is WSKUWHKKNDAKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O3/c1-25-13-7-3-5-11(9-13)21-16(23)14-15(17(21)24)22(20-19-14)12-6-2-4-10(18)8-12/h2-9,14-15H,1H3.
What are the key properties of 3-(3-chlorophenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?
3-(3-chlorophenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 356.77 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-(3-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 46377192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).