2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate

C12H8BrN4O2S- — CID 6964362

IUPAC2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
SMILESCn1c2ccc(Br)cc2c2nnc(SCC(=O)[O-])nc21
InChIInChI=1S/C12H9BrN4O2S/c1-17-8-3-2-6(13)4-7(8)10-11(17)14-12(16-15-10)20-5-9(18)19/h2-4H,5H2,1H3,(H,18,19)/p-1
InChIKeyNKTOWMCYLKHUHJ-UHFFFAOYSA-M
MW352.19 g/mol
LogP1.12
Rot. Bonds3

About 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate

2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate (PubChem CID 6964362) has the molecular formula C12H8BrN4O2S- and a molecular weight of 352.19 g/mol. Its IUPAC name is 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
PubChem CID6964362
Molecular FormulaC12H8BrN4O2S-
Molecular Weight352.19 g/mol
Exact Mass350.96
IUPAC Name2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
SMILESCn1c2ccc(Br)cc2c2nnc(SCC(=O)[O-])nc21
InChIInChI=1S/C12H9BrN4O2S/c1-17-8-3-2-6(13)4-7(8)10-11(17)14-12(16-15-10)20-5-9(18)19/h2-4H,5H2,1H3,(H,18,19)/p-1
InChIKeyNKTOWMCYLKHUHJ-UHFFFAOYSA-M
XLogP1.12
TPSA83.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 6415520
8-bromo-3-[(4-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole
CID 6407295
2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-cycloheptylacetamide
CID 126843718
3-[[2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid
CID 126843732
2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5290715
2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(4-methylphenyl)-4H-1,3,4-thiadiazin-2-yl]acetamide
CID 6414363
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
CID 3129853
N,N-diethyl-2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 3216529
3-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole
CID 2938367
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 23917004
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5,8-dimethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 6404375
ethyl 2-[[2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 6418270

Frequently Asked Questions

What is the IUPAC name of 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
The IUPAC name of 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate (CID 6964362) is 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate.
What is the SMILES notation for 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
The canonical SMILES for 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate is Cn1c2ccc(Br)cc2c2nnc(SCC(=O)[O-])nc21.
What is the InChIKey of 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
The InChIKey is NKTOWMCYLKHUHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9BrN4O2S/c1-17-8-3-2-6(13)4-7(8)10-11(17)14-12(16-15-10)20-5-9(18)19/h2-4H,5H2,1H3,(H,18,19)/p-1.
What are the key properties of 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate has a molecular weight of 352.19 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 6964362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).