(2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-5-one

C14H11FN4O3 — CID 7301601

IUPAC(2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2ncn[nH]2)[C@@H]1c1ccccc1F
InChIInChI=1S/C14H11FN4O3/c1-7(20)10-11(8-4-2-3-5-9(8)15)19(13(22)12(10)21)14-16-6-17-18-14/h2-6,11,21H,1H3,(H,16,17,18)/t11-/m1/s1
InChIKeyMQAFEEJEYXCJQY-LLVKDONJSA-N
MW302.26 g/mol
LogP1.43
Rot. Bonds3

About (2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-5-one

(2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-5-one (PubChem CID 7301601) has the molecular formula C14H11FN4O3 and a molecular weight of 302.26 g/mol. Its IUPAC name is (2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-5-one
PubChem CID7301601
Molecular FormulaC14H11FN4O3
Molecular Weight302.26 g/mol
Exact Mass302.08
IUPAC Name(2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2ncn[nH]2)[C@@H]1c1ccccc1F
InChIInChI=1S/C14H11FN4O3/c1-7(20)10-11(8-4-2-3-5-9(8)15)19(13(22)12(10)21)14-16-6-17-18-14/h2-6,11,21H,1H3,(H,16,17,18)/t11-/m1/s1
InChIKeyMQAFEEJEYXCJQY-LLVKDONJSA-N
XLogP1.43
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-5-one (CID 7301601) is (2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(c2ncn[nH]2)[C@@H]1c1ccccc1F.
What is the InChIKey of (2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-5-one?
The InChIKey is MQAFEEJEYXCJQY-LLVKDONJSA-N. The full InChI is InChI=1S/C14H11FN4O3/c1-7(20)10-11(8-4-2-3-5-9(8)15)19(13(22)12(10)21)14-16-6-17-18-14/h2-6,11,21H,1H3,(H,16,17,18)/t11-/m1/s1.
What are the key properties of (2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-5-one?
(2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-5-one has a molecular weight of 302.26 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 7301601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).