3,4-dichloro-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrole-2,5-dione

C13H7Cl3N4O2 — CID 154702007

IUPAC3,4-dichloro-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)N1Cc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C13H7Cl3N4O2/c14-7-1-3-9(4-2-7)20-6-8(17-18-20)5-19-12(21)10(15)11(16)13(19)22/h1-4,6H,5H2
InChIKeyAQAWTPSWWAEWHY-UHFFFAOYSA-N
MW357.58 g/mol
LogP2.48
Rot. Bonds3

About 3,4-dichloro-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrole-2,5-dione

3,4-dichloro-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrole-2,5-dione (PubChem CID 154702007) has the molecular formula C13H7Cl3N4O2 and a molecular weight of 357.58 g/mol. Its IUPAC name is 3,4-dichloro-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-dichloro-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrole-2,5-dione
PubChem CID154702007
Molecular FormulaC13H7Cl3N4O2
Molecular Weight357.58 g/mol
Exact Mass355.96
IUPAC Name3,4-dichloro-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)N1Cc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C13H7Cl3N4O2/c14-7-1-3-9(4-2-7)20-6-8(17-18-20)5-19-12(21)10(15)11(16)13(19)22/h1-4,6H,5H2
InChIKeyAQAWTPSWWAEWHY-UHFFFAOYSA-N
XLogP2.48
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.58
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrole-2,5-dione?
The IUPAC name of 3,4-dichloro-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrole-2,5-dione (CID 154702007) is 3,4-dichloro-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrole-2,5-dione.
What is the SMILES notation for 3,4-dichloro-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrole-2,5-dione?
The canonical SMILES for 3,4-dichloro-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrole-2,5-dione is O=C1C(Cl)=C(Cl)C(=O)N1Cc1cn(-c2ccc(Cl)cc2)nn1.
What is the InChIKey of 3,4-dichloro-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrole-2,5-dione?
The InChIKey is AQAWTPSWWAEWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3N4O2/c14-7-1-3-9(4-2-7)20-6-8(17-18-20)5-19-12(21)10(15)11(16)13(19)22/h1-4,6H,5H2.
What are the key properties of 3,4-dichloro-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrole-2,5-dione?
3,4-dichloro-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrole-2,5-dione has a molecular weight of 357.58 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrole-2,5-dione is sourced from PubChem (CID 154702007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).