2-[[4-(carboxymethylsulfanyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid

C19H15N3O4S2 — CID 164613489

IUPAC2-[[4-(carboxymethylsulfanyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(SCC(=O)O)nc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C19H15N3O4S2/c23-15(24)10-27-18-20-17(21-19(22-18)28-11-16(25)26)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,23,24)(H,25,26)
InChIKeyMVORXDIHKGCTQW-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.56
Rot. Bonds8

About 2-[[4-(carboxymethylsulfanyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid

2-[[4-(carboxymethylsulfanyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid (PubChem CID 164613489) has the molecular formula C19H15N3O4S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[[4-(carboxymethylsulfanyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(carboxymethylsulfanyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
PubChem CID164613489
Molecular FormulaC19H15N3O4S2
Molecular Weight413.48 g/mol
Exact Mass413.05
IUPAC Name2-[[4-(carboxymethylsulfanyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(SCC(=O)O)nc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C19H15N3O4S2/c23-15(24)10-27-18-20-17(21-19(22-18)28-11-16(25)26)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,23,24)(H,25,26)
InChIKeyMVORXDIHKGCTQW-UHFFFAOYSA-N
XLogP3.56
TPSA113.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(carboxymethylsulfanyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-(5-phenylpyrimidin-2-yl)sulfanylacetic acid
CID 4104803
2-[2-(carboxymethylsulfanyl)-6-phenylpyrimidin-4-yl]sulfanylacetic acid
CID 2772554
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid
CID 2771875
2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetic acid
CID 1136287
2-(6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid
CID 91965567
2-[(4-phenylphenyl)methylsulfanyl]acetic acid
CID 22156882
2-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]acetic acid
CID 54440885
2-(4-anilino-6-methylpyrimidin-2-yl)sulfanylacetic acid
CID 82017684
2-[4-[3-(3,5-diphenylphenyl)-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58943623
2-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58943296
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7897833
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[1-(4-phenylphenyl)ethyl]acetamide
CID 42903441

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(carboxymethylsulfanyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(carboxymethylsulfanyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid (CID 164613489) is 2-[[4-(carboxymethylsulfanyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(carboxymethylsulfanyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(carboxymethylsulfanyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nc(SCC(=O)O)nc(-c2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of 2-[[4-(carboxymethylsulfanyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
The InChIKey is MVORXDIHKGCTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S2/c23-15(24)10-27-18-20-17(21-19(22-18)28-11-16(25)26)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,23,24)(H,25,26).
What are the key properties of 2-[[4-(carboxymethylsulfanyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
2-[[4-(carboxymethylsulfanyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid has a molecular weight of 413.48 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(carboxymethylsulfanyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 164613489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).