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

C14H13BrN4O2S — CID 6415520

IUPACethyl 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc2c3cc(Br)ccc3n(C)c2n1
InChIInChI=1S/C14H13BrN4O2S/c1-3-21-11(20)7-22-14-16-13-12(17-18-14)9-6-8(15)4-5-10(9)19(13)2/h4-6H,3,7H2,1-2H3
InChIKeyBQABTKWCVBMNEW-UHFFFAOYSA-N
MW381.26 g/mol
LogP2.93
Rot. Bonds4

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

ethyl 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate (PubChem CID 6415520) has the molecular formula C14H13BrN4O2S and a molecular weight of 381.26 g/mol. Its IUPAC name is ethyl 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
PubChem CID6415520
Molecular FormulaC14H13BrN4O2S
Molecular Weight381.26 g/mol
Exact Mass379.99
IUPAC Nameethyl 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc2c3cc(Br)ccc3n(C)c2n1
InChIInChI=1S/C14H13BrN4O2S/c1-3-21-11(20)7-22-14-16-13-12(17-18-14)9-6-8(15)4-5-10(9)19(13)2/h4-6H,3,7H2,1-2H3
InChIKeyBQABTKWCVBMNEW-UHFFFAOYSA-N
XLogP2.93
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 6964362
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
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
3-[[2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid
CID 126843732
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
ethyl 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 3244188
N,N-diethyl-2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 3216529
ethyl 2-(N-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]anilino)acetate
CID 6413138
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
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
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
CID 3129853

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate (CID 6415520) is ethyl 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate is CCOC(=O)CSc1nnc2c3cc(Br)ccc3n(C)c2n1.
What is the InChIKey of ethyl 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
The InChIKey is BQABTKWCVBMNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2S/c1-3-21-11(20)7-22-14-16-13-12(17-18-14)9-6-8(15)4-5-10(9)19(13)2/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
ethyl 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate has a molecular weight of 381.26 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 6415520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).