2-[[(5R)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]sulfanyl]acetate

C17H14N3O2S- — CID 7361115

IUPAC2-[[(5R)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]sulfanyl]acetate
SMILESO=C([O-])CSC1=N[C@H](c2ccccc2)C(c2ccccc2)=NN1
InChIInChI=1S/C17H15N3O2S/c21-14(22)11-23-17-18-15(12-7-3-1-4-8-12)16(19-20-17)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,18,20)(H,21,22)/p-1/t15-/m1/s1
InChIKeyKAKAKJXNLSXLNR-OAHLLOKOSA-M
MW324.39 g/mol
LogP1.57
Rot. Bonds4

About 2-[[(5R)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]sulfanyl]acetate

2-[[(5R)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]sulfanyl]acetate (PubChem CID 7361115) has the molecular formula C17H14N3O2S- and a molecular weight of 324.39 g/mol. Its IUPAC name is 2-[[(5R)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[(5R)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]sulfanyl]acetate
PubChem CID7361115
Molecular FormulaC17H14N3O2S-
Molecular Weight324.39 g/mol
Exact Mass324.08
IUPAC Name2-[[(5R)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]sulfanyl]acetate
SMILESO=C([O-])CSC1=N[C@H](c2ccccc2)C(c2ccccc2)=NN1
InChIInChI=1S/C17H15N3O2S/c21-14(22)11-23-17-18-15(12-7-3-1-4-8-12)16(19-20-17)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,18,20)(H,21,22)/p-1/t15-/m1/s1
InChIKeyKAKAKJXNLSXLNR-OAHLLOKOSA-M
XLogP1.57
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(5R)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-[[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide
CID 1275613
1-[(5R)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]-2-[(E,3R)-3-(2-methylphenyl)sulfanyl-3-phenylprop-1-enyl]hydrazine
CID 93475605
1-(3,5,6-triphenyl-5H-1,2,4-triazin-2-yl)ethanone
CID 102438897
potassium 2-phenylsulfanylacetate
CID 23690750
(2S)-2-(4-fluorophenyl)-3-phenyl-2H-azirine
CID 138980263
methyl 2-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetate
CID 4239381
2-ethylsulfanyl-6-methyl-4-phenyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 82220040
ethane;2,4,5-triphenyl-4H-imidazole
CID 158444509
3-[(5-carbamoyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
CID 3514604
2-(2-aminophenyl)sulfanylacetate
CID 4739500
1-(2,4,5-triphenyl-2,4-dihydroimidazol-3-yl)ethanone
CID 54400884
bis(1,1'-biphenyl);carbonate
CID 23514328

Frequently Asked Questions

What is the IUPAC name of 2-[[(5R)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]sulfanyl]acetate?
The IUPAC name of 2-[[(5R)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]sulfanyl]acetate (CID 7361115) is 2-[[(5R)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[(5R)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[(5R)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]sulfanyl]acetate is O=C([O-])CSC1=N[C@H](c2ccccc2)C(c2ccccc2)=NN1.
What is the InChIKey of 2-[[(5R)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]sulfanyl]acetate?
The InChIKey is KAKAKJXNLSXLNR-OAHLLOKOSA-M. The full InChI is InChI=1S/C17H15N3O2S/c21-14(22)11-23-17-18-15(12-7-3-1-4-8-12)16(19-20-17)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,18,20)(H,21,22)/p-1/t15-/m1/s1.
What are the key properties of 2-[[(5R)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]sulfanyl]acetate?
2-[[(5R)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]sulfanyl]acetate has a molecular weight of 324.39 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5R)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]sulfanyl]acetate is sourced from PubChem (CID 7361115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).