3-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

C25H24N4O5S2 — CID 25041451

IUPAC3-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCOc1ccc(-n2c(SCCC(=O)O)nnc2-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C25H24N4O5S2/c1-17-3-13-22(14-4-17)36(32,33)28-19-7-5-18(6-8-19)24-26-27-25(35-16-15-23(30)31)29(24)20-9-11-21(34-2)12-10-20/h3-14,28H,15-16H2,1-2H3,(H,30,31)
InChIKeyXHWAVFYRVNYKJT-UHFFFAOYSA-N
MW524.62 g/mol
LogP4.62
Rot. Bonds10

About 3-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

3-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (PubChem CID 25041451) has the molecular formula C25H24N4O5S2 and a molecular weight of 524.62 g/mol. Its IUPAC name is 3-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
PubChem CID25041451
Molecular FormulaC25H24N4O5S2
Molecular Weight524.62 g/mol
Exact Mass524.12
IUPAC Name3-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
SMILESCOc1ccc(-n2c(SCCC(=O)O)nnc2-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C25H24N4O5S2/c1-17-3-13-22(14-4-17)36(32,33)28-19-7-5-18(6-8-19)24-26-27-25(35-16-15-23(30)31)29(24)20-9-11-21(34-2)12-10-20/h3-14,28H,15-16H2,1-2H3,(H,30,31)
InChIKeyXHWAVFYRVNYKJT-UHFFFAOYSA-N
XLogP4.62
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic 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

3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1299483
3-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46690385
1-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7863030
N-carbamoyl-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7863017
N-(4-hydroxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27918995
3-(4-methoxyphenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 4679841
N-carbamoyl-3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25357345
N-butyl-4-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 42730850
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 986886
4-(4-methoxyphenyl)-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2193973
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3590215
1-(4-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2047966

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid (CID 25041451) is 3-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is COc1ccc(-n2c(SCCC(=O)O)nnc2-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 3-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
The InChIKey is XHWAVFYRVNYKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S2/c1-17-3-13-22(14-4-17)36(32,33)28-19-7-5-18(6-8-19)24-26-27-25(35-16-15-23(30)31)29(24)20-9-11-21(34-2)12-10-20/h3-14,28H,15-16H2,1-2H3,(H,30,31).
What are the key properties of 3-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid?
3-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid has a molecular weight of 524.62 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methoxyphenyl)-5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 25041451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).