3-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoic acid

C25H20N4O3S — CID 23998326

IUPAC3-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoic acid
SMILESCC(Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C25H20N4O3S/c1-16(23(30)26-20-14-8-13-19(15-20)24(31)32)33-25-27-21(17-9-4-2-5-10-17)22(28-29-25)18-11-6-3-7-12-18/h2-16H,1H3,(H,26,30)(H,31,32)
InChIKeyFFIORSIQKJRXPR-UHFFFAOYSA-N
MW456.53 g/mol
LogP5.02
Rot. Bonds7

About 3-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoic acid

3-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoic acid (PubChem CID 23998326) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is 3-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoic acid
PubChem CID23998326
Molecular FormulaC25H20N4O3S
Molecular Weight456.53 g/mol
Exact Mass456.13
IUPAC Name3-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoic acid
SMILESCC(Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C25H20N4O3S/c1-16(23(30)26-20-14-8-13-19(15-20)24(31)32)33-25-27-21(17-9-4-2-5-10-17)22(28-29-25)18-11-6-3-7-12-18/h2-16H,1H3,(H,26,30)(H,31,32)
InChIKeyFFIORSIQKJRXPR-UHFFFAOYSA-N
XLogP5.02
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]propanoylamino]benzoic acid
CID 23886103
N-cyclopropyl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 17485885
(2R)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 41133228
N-methyl-2-[(5-phenyl-6-thiophen-3-yl-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 169103848
(2S)-N-(3-acetylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1152091
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 6412408
3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid
CID 21234130
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-phenylpropanamide
CID 976741
3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoic acid
CID 119219573
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 41252869
2-(1-anilino-1-oxopropan-2-yl)sulfanylpyridine-4-carboxylic acid
CID 61298751
(2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7351654

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoic acid?
The IUPAC name of 3-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoic acid (CID 23998326) is 3-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoic acid.
What is the SMILES notation for 3-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoic acid?
The canonical SMILES for 3-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoic acid is CC(Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoic acid?
The InChIKey is FFIORSIQKJRXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S/c1-16(23(30)26-20-14-8-13-19(15-20)24(31)32)33-25-27-21(17-9-4-2-5-10-17)22(28-29-25)18-11-6-3-7-12-18/h2-16H,1H3,(H,26,30)(H,31,32).
What are the key properties of 3-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoic acid?
3-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoic acid has a molecular weight of 456.53 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoic acid is sourced from PubChem (CID 23998326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).