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

C19H14BrN5O3S — CID 126843732

IUPAC3-[[2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCn1c2ccc(Br)cc2c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)nc21
InChIInChI=1S/C19H14BrN5O3S/c1-25-14-6-5-11(20)8-13(14)16-17(25)22-19(24-23-16)29-9-15(26)21-12-4-2-3-10(7-12)18(27)28/h2-8H,9H2,1H3,(H,21,26)(H,27,28)
InChIKeyGHRRNIPDARZJJC-UHFFFAOYSA-N
MW472.32 g/mol
LogP3.71
Rot. Bonds5

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

3-[[2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 126843732) has the molecular formula C19H14BrN5O3S and a molecular weight of 472.32 g/mol. Its IUPAC name is 3-[[2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID126843732
Molecular FormulaC19H14BrN5O3S
Molecular Weight472.32 g/mol
Exact Mass471.00
IUPAC Name3-[[2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCn1c2ccc(Br)cc2c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)nc21
InChIInChI=1S/C19H14BrN5O3S/c1-25-14-6-5-11(20)8-13(14)16-17(25)22-19(24-23-16)29-9-15(26)21-12-4-2-3-10(7-12)18(27)28/h2-8H,9H2,1H3,(H,21,26)(H,27,28)
InChIKeyGHRRNIPDARZJJC-UHFFFAOYSA-N
XLogP3.71
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.32
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid 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
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-cycloheptylacetamide
CID 126843718
2-[3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
CID 5292656
ethyl 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 6415520
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-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 43813269
8-bromo-3-[(4-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole
CID 6407295
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
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
N-(2,6-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813183
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 6415284

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid (CID 126843732) is 3-[[2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid is Cn1c2ccc(Br)cc2c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)nc21.
What is the InChIKey of 3-[[2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is GHRRNIPDARZJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN5O3S/c1-25-14-6-5-11(20)8-13(14)16-17(25)22-19(24-23-16)29-9-15(26)21-12-4-2-3-10(7-12)18(27)28/h2-8H,9H2,1H3,(H,21,26)(H,27,28).
What are the key properties of 3-[[2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid?
3-[[2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 472.32 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 126843732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).