(3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid

C14H14BrFN4O3 — CID 71087548

IUPAC(3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(Br)cc2F)C1
InChIInChI=1S/C14H14BrFN4O3/c15-9-1-2-11(10(16)6-9)20-12(17-18-13(20)21)5-8-3-4-19(7-8)14(22)23/h1-2,6,8H,3-5,7H2,(H,18,21)(H,22,23)/t8-/m0/s1
InChIKeyKPVKCOLJBHIMPD-QMMMGPOBSA-N
MW385.19 g/mol
LogP2.00
Rot. Bonds3

About (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid

(3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 71087548) has the molecular formula C14H14BrFN4O3 and a molecular weight of 385.19 g/mol. Its IUPAC name is (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid
PubChem CID71087548
Molecular FormulaC14H14BrFN4O3
Molecular Weight385.19 g/mol
Exact Mass384.02
IUPAC Name(3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(Br)cc2F)C1
InChIInChI=1S/C14H14BrFN4O3/c15-9-1-2-11(10(16)6-9)20-12(17-18-13(20)21)5-8-3-4-19(7-8)14(22)23/h1-2,6,8H,3-5,7H2,(H,18,21)(H,22,23)/t8-/m0/s1
InChIKeyKPVKCOLJBHIMPD-QMMMGPOBSA-N
XLogP2.00
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.19
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid 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 (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid (CID 71087548) is (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(Br)cc2F)C1.
What is the InChIKey of (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is KPVKCOLJBHIMPD-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H14BrFN4O3/c15-9-1-2-11(10(16)6-9)20-12(17-18-13(20)21)5-8-3-4-19(7-8)14(22)23/h1-2,6,8H,3-5,7H2,(H,18,21)(H,22,23)/t8-/m0/s1.
What are the key properties of (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid?
(3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 385.19 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 71087548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).