3-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]thiolane-3-carboxylic acid

C14H12ClFN4O3S — CID 120531493

IUPAC3-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]thiolane-3-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCSC1)c1cn(-c2cccc(Cl)c2F)nn1
InChIInChI=1S/C14H12ClFN4O3S/c15-8-2-1-3-10(11(8)16)20-6-9(18-19-20)12(21)17-14(13(22)23)4-5-24-7-14/h1-3,6H,4-5,7H2,(H,17,21)(H,22,23)
InChIKeyQRYFKICVVIOUIU-UHFFFAOYSA-N
MW370.79 g/mol
LogP1.75
Rot. Bonds4

About 3-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]thiolane-3-carboxylic acid

3-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]thiolane-3-carboxylic acid (PubChem CID 120531493) has the molecular formula C14H12ClFN4O3S and a molecular weight of 370.79 g/mol. Its IUPAC name is 3-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]thiolane-3-carboxylic acid
PubChem CID120531493
Molecular FormulaC14H12ClFN4O3S
Molecular Weight370.79 g/mol
Exact Mass370.03
IUPAC Name3-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]thiolane-3-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCSC1)c1cn(-c2cccc(Cl)c2F)nn1
InChIInChI=1S/C14H12ClFN4O3S/c15-8-2-1-3-10(11(8)16)20-6-9(18-19-20)12(21)17-14(13(22)23)4-5-24-7-14/h1-3,6H,4-5,7H2,(H,17,21)(H,22,23)
InChIKeyQRYFKICVVIOUIU-UHFFFAOYSA-N
XLogP1.75
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]thiolane-3-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

Related Compounds

1-(3-chloro-2-fluorophenyl)-N-(4-cyclopropyloxan-4-yl)triazole-4-carboxamide
CID 139005077
1-(3-chloro-2-fluorophenyl)-N-(4-cyanooxan-4-yl)triazole-4-carboxamide
CID 75445447
4-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 120519463
[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(1,4-thiazepan-4-yl)methanone
CID 84596329
1-(3-chloro-2-fluorophenyl)-N-[2-(hydroxymethyl)cyclopentyl]triazole-4-carboxamide
CID 75445547
2-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-3-methylpentanoic acid
CID 120520901
1-(3-chloro-2-fluorophenyl)-N-(4-hydroxy-2-methylbutyl)triazole-4-carboxamide
CID 84596860
1-(3-chloro-2-fluorophenyl)-N-(2-cyano-1-methoxypropan-2-yl)triazole-4-carboxamide
CID 84596470
N-(3-chloro-2-fluorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886939
(3S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 120514208
1-[(3-chloro-2-fluorobenzoyl)amino]cyclopropane-1-carboxylic acid
CID 81266250
1-(2-chlorophenyl)-N'-(3-fluorophenyl)triazole-4-carbohydrazide
CID 141406259

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]thiolane-3-carboxylic acid?
The IUPAC name of 3-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]thiolane-3-carboxylic acid (CID 120531493) is 3-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]thiolane-3-carboxylic acid.
What is the SMILES notation for 3-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]thiolane-3-carboxylic acid?
The canonical SMILES for 3-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]thiolane-3-carboxylic acid is O=C(NC1(C(=O)O)CCSC1)c1cn(-c2cccc(Cl)c2F)nn1.
What is the InChIKey of 3-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]thiolane-3-carboxylic acid?
The InChIKey is QRYFKICVVIOUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN4O3S/c15-8-2-1-3-10(11(8)16)20-6-9(18-19-20)12(21)17-14(13(22)23)4-5-24-7-14/h1-3,6H,4-5,7H2,(H,17,21)(H,22,23).
What are the key properties of 3-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]thiolane-3-carboxylic acid?
3-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]thiolane-3-carboxylic acid has a molecular weight of 370.79 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]thiolane-3-carboxylic acid is sourced from PubChem (CID 120531493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).