2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid

C12H10N4O2S — CID 3129853

IUPAC2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
SMILESCn1c2ccccc2c2nnc(SCC(=O)O)nc21
InChIInChI=1S/C12H10N4O2S/c1-16-8-5-3-2-4-7(8)10-11(16)13-12(15-14-10)19-6-9(17)18/h2-5H,6H2,1H3,(H,17,18)
InChIKeyIAALDQFHCHESFM-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.69
Rot. Bonds3

About 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid

2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid (PubChem CID 3129853) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
PubChem CID3129853
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC Name2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
SMILESCn1c2ccccc2c2nnc(SCC(=O)O)nc21
InChIInChI=1S/C12H10N4O2S/c1-16-8-5-3-2-4-7(8)10-11(16)13-12(15-14-10)19-6-9(17)18/h2-5H,6H2,1H3,(H,17,18)
InChIKeyIAALDQFHCHESFM-UHFFFAOYSA-N
XLogP1.69
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methylphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813192
N,N-diethyl-3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
CID 6414823
N-(2,6-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813183
N-cyclohexyl-N-methyl-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 3153155
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 6415284
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 3173725
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 5349352
ethyl 2-(N-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]anilino)acetate
CID 6413138
5-methyl-3-(2-phenoxyethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
CID 5296943
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 6415836
N-[(2-methoxyphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813184
(2S)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate
CID 8554903

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid (CID 3129853) is 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid is Cn1c2ccccc2c2nnc(SCC(=O)O)nc21.
What is the InChIKey of 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid?
The InChIKey is IAALDQFHCHESFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S/c1-16-8-5-3-2-4-7(8)10-11(16)13-12(15-14-10)19-6-9(17)18/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid?
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid has a molecular weight of 274.31 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 3129853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).