2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide

C19H16BrN5OS — CID 43813305

IUPAC2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CSc1nnc2c(n1)[nH]c1ccc(Br)cc12
InChIInChI=1S/C19H16BrN5OS/c1-10-4-3-5-11(2)16(10)22-15(26)9-27-19-23-18-17(24-25-19)13-8-12(20)6-7-14(13)21-18/h3-8H,9H2,1-2H3,(H,22,26)(H,21,23,25)
InChIKeyOGMXEEXCTYTENE-UHFFFAOYSA-N
MW442.34 g/mol
LogP4.62
Rot. Bonds4

About 2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide

2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 43813305) has the molecular formula C19H16BrN5OS and a molecular weight of 442.34 g/mol. Its IUPAC name is 2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID43813305
Molecular FormulaC19H16BrN5OS
Molecular Weight442.34 g/mol
Exact Mass441.03
IUPAC Name2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CSc1nnc2c(n1)[nH]c1ccc(Br)cc12
InChIInChI=1S/C19H16BrN5OS/c1-10-4-3-5-11(2)16(10)22-15(26)9-27-19-23-18-17(24-25-19)13-8-12(20)6-7-14(13)21-18/h3-8H,9H2,1-2H3,(H,22,26)(H,21,23,25)
InChIKeyOGMXEEXCTYTENE-UHFFFAOYSA-N
XLogP4.62
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dimethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 8917103
N-(2-chlorophenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813210
2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 43813316
N-(3-chloro-4-methylphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 6411063
2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 6411141
N-(3-fluoro-4-methylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6413845
N-(2-ethoxyphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813205
2-[(8-ethoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 23997212
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6323684
N-pyridin-4-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6407275
N-(4-acetylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 5285507
2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 6415776

Frequently Asked Questions

What is the IUPAC name of 2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide (CID 43813305) is 2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CSc1nnc2c(n1)[nH]c1ccc(Br)cc12.
What is the InChIKey of 2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is OGMXEEXCTYTENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5OS/c1-10-4-3-5-11(2)16(10)22-15(26)9-27-19-23-18-17(24-25-19)13-8-12(20)6-7-14(13)21-18/h3-8H,9H2,1-2H3,(H,22,26)(H,21,23,25).
What are the key properties of 2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 442.34 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 43813305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).