(3S,4S)-1-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid

C16H17FN4O3 — CID 120953076

IUPAC(3S,4S)-1-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1nc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)nn1-c1ccc(F)cc1
InChIInChI=1S/C16H17FN4O3/c1-9-7-20(8-13(9)16(23)24)15(22)14-18-10(2)21(19-14)12-5-3-11(17)4-6-12/h3-6,9,13H,7-8H2,1-2H3,(H,23,24)/t9-,13-/m1/s1
InChIKeyLLNFUNHPYZYQCG-NOZJJQNGSA-N
MW332.34 g/mol
LogP1.51
Rot. Bonds3

About (3S,4S)-1-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120953076) has the molecular formula C16H17FN4O3 and a molecular weight of 332.34 g/mol. Its IUPAC name is (3S,4S)-1-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120953076
Molecular FormulaC16H17FN4O3
Molecular Weight332.34 g/mol
Exact Mass332.13
IUPAC Name(3S,4S)-1-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1nc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)nn1-c1ccc(F)cc1
InChIInChI=1S/C16H17FN4O3/c1-9-7-20(8-13(9)16(23)24)15(22)14-18-10(2)21(19-14)12-5-3-11(17)4-6-12/h3-6,9,13H,7-8H2,1-2H3,(H,23,24)/t9-,13-/m1/s1
InChIKeyLLNFUNHPYZYQCG-NOZJJQNGSA-N
XLogP1.51
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-1-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 92518956
[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone
CID 51246088
1-[4-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone
CID 47014485
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
CID 9490031
(3S,4S)-1-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953108
1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 7018908
[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 17480979
N-(cyclopropylmethyl)-1-(4-fluorophenyl)-N,5-dimethyl-1,2,4-triazole-3-carboxamide
CID 71940416
1-[(2R)-1-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperidin-2-yl]ethanone
CID 126827318
(3S,4S)-4-methyl-1-[4-(3-methylpyrazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120953061
1-(4-fluorophenyl)-N,5-dimethyl-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1,2,4-triazole-3-carboxamide
CID 94474514
N'-benzoyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbohydrazide
CID 46651849

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid (CID 120953076) is (3S,4S)-1-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid is Cc1nc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)nn1-c1ccc(F)cc1.
What is the InChIKey of (3S,4S)-1-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is LLNFUNHPYZYQCG-NOZJJQNGSA-N. The full InChI is InChI=1S/C16H17FN4O3/c1-9-7-20(8-13(9)16(23)24)15(22)14-18-10(2)21(19-14)12-5-3-11(17)4-6-12/h3-6,9,13H,7-8H2,1-2H3,(H,23,24)/t9-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 332.34 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).