(3S)-3-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-2,5-dione

C15H15FN4O2 — CID 97319052

IUPAC(3S)-3-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H](Cc2ccc(F)cc2)C(=O)N1CCn1cncn1
InChIInChI=1S/C15H15FN4O2/c16-13-3-1-11(2-4-13)7-12-8-14(21)20(15(12)22)6-5-19-10-17-9-18-19/h1-4,9-10,12H,5-8H2/t12-/m0/s1
InChIKeyNVXRUQQJQBQYOH-LBPRGKRZSA-N
MW302.31 g/mol
LogP1.03
Rot. Bonds5

About (3S)-3-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-2,5-dione

(3S)-3-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-2,5-dione (PubChem CID 97319052) has the molecular formula C15H15FN4O2 and a molecular weight of 302.31 g/mol. Its IUPAC name is (3S)-3-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-2,5-dione
PubChem CID97319052
Molecular FormulaC15H15FN4O2
Molecular Weight302.31 g/mol
Exact Mass302.12
IUPAC Name(3S)-3-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H](Cc2ccc(F)cc2)C(=O)N1CCn1cncn1
InChIInChI=1S/C15H15FN4O2/c16-13-3-1-11(2-4-13)7-12-8-14(21)20(15(12)22)6-5-19-10-17-9-18-19/h1-4,9-10,12H,5-8H2/t12-/m0/s1
InChIKeyNVXRUQQJQBQYOH-LBPRGKRZSA-N
XLogP1.03
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.03
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

3-[(3R)-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]propanamide
CID 98177833
3-[(4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)pyrrolidine-2,5-dione
CID 71861614
(3R)-3-[(4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)pyrrolidine-2,5-dione
CID 96529480
bis[(4-fluorophenyl)methyl]-(1,2,4-triazol-1-ylmethyl)silane
CID 123325239
1-(4-fluorophenyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
CID 51108536
(3R)-1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 98202152
N-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine
CID 115595738
(3R)-3-[2-(4-fluorophenyl)ethyl]-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine
CID 95715235
3-[2-(4-fluorophenyl)ethyl]-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine
CID 56892042
3-[(4-bromophenyl)methyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2910200
3-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2868769
2-[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 125130792

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-2,5-dione (CID 97319052) is (3S)-3-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-2,5-dione is O=C1C[C@H](Cc2ccc(F)cc2)C(=O)N1CCn1cncn1.
What is the InChIKey of (3S)-3-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-2,5-dione?
The InChIKey is NVXRUQQJQBQYOH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H15FN4O2/c16-13-3-1-11(2-4-13)7-12-8-14(21)20(15(12)22)6-5-19-10-17-9-18-19/h1-4,9-10,12H,5-8H2/t12-/m0/s1.
What are the key properties of (3S)-3-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-2,5-dione?
(3S)-3-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-2,5-dione has a molecular weight of 302.31 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 97319052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).