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

C13H13N5O3S — CID 23886103

IUPAC3-[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]propanoylamino]benzoic acid
SMILESCC(Sc1ncnc(N)n1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H13N5O3S/c1-7(22-13-16-6-15-12(14)18-13)10(19)17-9-4-2-3-8(5-9)11(20)21/h2-7H,1H3,(H,17,19)(H,20,21)(H2,14,15,16,18)
InChIKeySSOHELRRAYLETD-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.27
Rot. Bonds5

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

3-[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]propanoylamino]benzoic acid (PubChem CID 23886103) has the molecular formula C13H13N5O3S and a molecular weight of 319.35 g/mol. Its IUPAC name is 3-[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]propanoylamino]benzoic acid
PubChem CID23886103
Molecular FormulaC13H13N5O3S
Molecular Weight319.35 g/mol
Exact Mass319.07
IUPAC Name3-[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]propanoylamino]benzoic acid
SMILESCC(Sc1ncnc(N)n1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H13N5O3S/c1-7(22-13-16-6-15-12(14)18-13)10(19)17-9-4-2-3-8(5-9)11(20)21/h2-7H,1H3,(H,17,19)(H,20,21)(H2,14,15,16,18)
InChIKeySSOHELRRAYLETD-UHFFFAOYSA-N
XLogP1.27
TPSA131.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoic acid
CID 23998326
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylpropanamide
CID 112777638
3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid
CID 21234130
2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methyl-2-pyridinyl)propanamide
CID 71669882
4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid
CID 23886491
(2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 40623023
methyl 3-[[(2R)-2-(6-methylpyrimidin-4-yl)sulfanylpropanoyl]amino]benzoate
CID 42345515
2-(1-anilino-1-oxopropan-2-yl)sulfanylpyridine-4-carboxylic acid
CID 61298751
3-[2-[3-(cyclopropanecarbonylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 18901275
(2R)-2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-phenylpropanamide
CID 865204
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid
CID 61156933
(2S)-N-(3-acetylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1152091

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]propanoylamino]benzoic acid?
The IUPAC name of 3-[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]propanoylamino]benzoic acid (CID 23886103) is 3-[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]propanoylamino]benzoic acid.
What is the SMILES notation for 3-[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]propanoylamino]benzoic acid?
The canonical SMILES for 3-[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]propanoylamino]benzoic acid is CC(Sc1ncnc(N)n1)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]propanoylamino]benzoic acid?
The InChIKey is SSOHELRRAYLETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3S/c1-7(22-13-16-6-15-12(14)18-13)10(19)17-9-4-2-3-8(5-9)11(20)21/h2-7H,1H3,(H,17,19)(H,20,21)(H2,14,15,16,18).
What are the key properties of 3-[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]propanoylamino]benzoic acid?
3-[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]propanoylamino]benzoic acid has a molecular weight of 319.35 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]propanoylamino]benzoic acid is sourced from PubChem (CID 23886103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).