(3R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione

C14H12ClFN4O2 — CID 97350153

IUPAC(3R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione
SMILESC[C@@H]1CC(=O)N(Cc2cn(-c3ccc(F)c(Cl)c3)nn2)C1=O
InChIInChI=1S/C14H12ClFN4O2/c1-8-4-13(21)19(14(8)22)6-9-7-20(18-17-9)10-2-3-12(16)11(15)5-10/h2-3,5,7-8H,4,6H2,1H3/t8-/m1/s1
InChIKeyYPMAUMIEXBHBOY-MRVPVSSYSA-N
MW322.73 g/mol
LogP1.95
Rot. Bonds3

About (3R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione

(3R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 97350153) has the molecular formula C14H12ClFN4O2 and a molecular weight of 322.73 g/mol. Its IUPAC name is (3R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione
PubChem CID97350153
Molecular FormulaC14H12ClFN4O2
Molecular Weight322.73 g/mol
Exact Mass322.06
IUPAC Name(3R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione
SMILESC[C@@H]1CC(=O)N(Cc2cn(-c3ccc(F)c(Cl)c3)nn2)C1=O
InChIInChI=1S/C14H12ClFN4O2/c1-8-4-13(21)19(14(8)22)6-9-7-20(18-17-9)10-2-3-12(16)11(15)5-10/h2-3,5,7-8H,4,6H2,1H3/t8-/m1/s1
InChIKeyYPMAUMIEXBHBOY-MRVPVSSYSA-N
XLogP1.95
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.73
LogP ≤ 51.95
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 (3R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione (CID 97350153) is (3R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione is C[C@@H]1CC(=O)N(Cc2cn(-c3ccc(F)c(Cl)c3)nn2)C1=O.
What is the InChIKey of (3R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is YPMAUMIEXBHBOY-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H12ClFN4O2/c1-8-4-13(21)19(14(8)22)6-9-7-20(18-17-9)10-2-3-12(16)11(15)5-10/h2-3,5,7-8H,4,6H2,1H3/t8-/m1/s1.
What are the key properties of (3R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione?
(3R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 322.73 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 97350153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).