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

C19H22BrN5OS — CID 126843718

IUPAC2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-cycloheptylacetamide
SMILESCn1c2ccc(Br)cc2c2nnc(SCC(=O)NC3CCCCCC3)nc21
InChIInChI=1S/C19H22BrN5OS/c1-25-15-9-8-12(20)10-14(15)17-18(25)22-19(24-23-17)27-11-16(26)21-13-6-4-2-3-5-7-13/h8-10,13H,2-7,11H2,1H3,(H,21,26)
InChIKeyDKSYYZHINNAYCS-UHFFFAOYSA-N
MW448.39 g/mol
LogP4.21
Rot. Bonds4

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

2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-cycloheptylacetamide (PubChem CID 126843718) has the molecular formula C19H22BrN5OS and a molecular weight of 448.39 g/mol. Its IUPAC name is 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-cycloheptylacetamide.

Molecular Properties

Compound Name2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-cycloheptylacetamide
PubChem CID126843718
Molecular FormulaC19H22BrN5OS
Molecular Weight448.39 g/mol
Exact Mass447.07
IUPAC Name2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-cycloheptylacetamide
SMILESCn1c2ccc(Br)cc2c2nnc(SCC(=O)NC3CCCCCC3)nc21
InChIInChI=1S/C19H22BrN5OS/c1-25-15-9-8-12(20)10-14(15)17-18(25)22-19(24-23-17)27-11-16(26)21-13-6-4-2-3-5-7-13/h8-10,13H,2-7,11H2,1H3,(H,21,26)
InChIKeyDKSYYZHINNAYCS-UHFFFAOYSA-N
XLogP4.21
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813365
2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 6964362
2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 51687380
2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 3216497
ethyl 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 6415520
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
8-bromo-3-[(4-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazino[5,6-b]indole
CID 6407295
2-[3-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetate
CID 7059578
N-cyclohexyl-2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-methylacetamide
CID 3216496
N-cyclohexyl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 42737609
2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 42737699

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]-N-cycloheptylacetamide?
The IUPAC name of 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-cycloheptylacetamide (CID 126843718) is 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-cycloheptylacetamide.
What is the SMILES notation for 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-cycloheptylacetamide?
The canonical SMILES for 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-cycloheptylacetamide is Cn1c2ccc(Br)cc2c2nnc(SCC(=O)NC3CCCCCC3)nc21.
What is the InChIKey of 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-cycloheptylacetamide?
The InChIKey is DKSYYZHINNAYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5OS/c1-25-15-9-8-12(20)10-14(15)17-18(25)22-19(24-23-17)27-11-16(26)21-13-6-4-2-3-5-7-13/h8-10,13H,2-7,11H2,1H3,(H,21,26).
What are the key properties of 2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-cycloheptylacetamide?
2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-cycloheptylacetamide has a molecular weight of 448.39 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]-N-cycloheptylacetamide is sourced from PubChem (CID 126843718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).