2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C20H19FN4O5S2 — CID 2385840

IUPAC2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN4O5S2/c21-15-4-6-16(7-5-15)25-19(22-23-20(25)31-13-18(26)27)14-2-1-3-17(12-14)32(28,29)24-8-10-30-11-9-24/h1-7,12H,8-11,13H2,(H,26,27)
InChIKeyKHMZGAATZFHXNK-UHFFFAOYSA-N
MW478.53 g/mol
LogP2.27
Rot. Bonds7

About 2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 2385840) has the molecular formula C20H19FN4O5S2 and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID2385840
Molecular FormulaC20H19FN4O5S2
Molecular Weight478.53 g/mol
Exact Mass478.08
IUPAC Name2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN4O5S2/c21-15-4-6-16(7-5-15)25-19(22-23-20(25)31-13-18(26)27)14-2-1-3-17(12-14)32(28,29)24-8-10-30-11-9-24/h1-7,12H,8-11,13H2,(H,26,27)
InChIKeyKHMZGAATZFHXNK-UHFFFAOYSA-N
XLogP2.27
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic 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

{5-[4-(Morpholine-4-sulfonyl)-phenyl]-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid ethyl ester
CID 648726
2-{4-Methyl-5-[4-(morpholine-4-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-N-m-tolyl-acetamide
CID 649073
2-{4-Phenyl-5-[4-(piperidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 1154699
3-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethylamino)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide;oxalic acid
CID 16196706
2-{[4-(2-methylpropyl)-5-[3-(morpholine-4-sulfonyl)phenyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 2078833
2-{4-Ethyl-5-[4-(morpholine-4-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-N-phenyl-acetamide
CID 655306
N-(2-Fluoro-phenyl)-2-{4-methyl-5-[4-(morpholine-4-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 653153
2-[[4-methyl-5-[4-(4-morpholinylsulfonyl)phenyl]-1,2,4-triazol-3-yl]thio]-N-(4-methylphenyl)acetamide
CID 654936
2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 2115438
1-((3-(5-((Difluoromethyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)phenyl)sulfonyl)piperidine
CID 3000048
6-[[2-[[5-[3-(Dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid
CID 4273857
2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 2121177

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 2385840) is 2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is KHMZGAATZFHXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O5S2/c21-15-4-6-16(7-5-15)25-19(22-23-20(25)31-13-18(26)27)14-2-1-3-17(12-14)32(28,29)24-8-10-30-11-9-24/h1-7,12H,8-11,13H2,(H,26,27).
What are the key properties of 2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 478.53 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 2385840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).