1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-2-carboxylic acid

C18H15FN4O3S — CID 119356924

IUPAC1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C18H15FN4O3S/c19-11-4-1-5-12(10-11)23-16(14-7-3-9-27-14)20-15(21-23)17(24)22-8-2-6-13(22)18(25)26/h1,3-5,7,9-10,13H,2,6,8H2,(H,25,26)
InChIKeyXPMGIXORAAKNSV-UHFFFAOYSA-N
MW386.41 g/mol
LogP2.82
Rot. Bonds4

About 1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-2-carboxylic acid

1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 119356924) has the molecular formula C18H15FN4O3S and a molecular weight of 386.41 g/mol. Its IUPAC name is 1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID119356924
Molecular FormulaC18H15FN4O3S
Molecular Weight386.41 g/mol
Exact Mass386.08
IUPAC Name1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C18H15FN4O3S/c19-11-4-1-5-12(10-11)23-16(14-7-3-9-27-14)20-15(21-23)17(24)22-8-2-6-13(22)18(25)26/h1,3-5,7,9-10,13H,2,6,8H2,(H,25,26)
InChIKeyXPMGIXORAAKNSV-UHFFFAOYSA-N
XLogP2.82
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119650419
[1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperidin-4-yl]-phenylmethanone
CID 33179880
[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119594850
[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396951
[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119396950
1-[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 122108873
[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55513033
N-[2-(aminomethyl)cyclopentyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 119602980
(3S)-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylic acid
CID 119174031
[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814687
1-(3-fluorophenyl)-N-methyl-N-piperidin-4-yl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119442904
2-[4-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55513436

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-2-carboxylic acid (CID 119356924) is 1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1.
What is the InChIKey of 1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XPMGIXORAAKNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O3S/c19-11-4-1-5-12(10-11)23-16(14-7-3-9-27-14)20-15(21-23)17(24)22-8-2-6-13(22)18(25)26/h1,3-5,7,9-10,13H,2,6,8H2,(H,25,26).
What are the key properties of 1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-2-carboxylic acid?
1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 386.41 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119356924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).