N-(2,6-dichloro-3-methylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

C21H19Cl2N5OS — CID 43056331

IUPACN-(2,6-dichloro-3-methylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESCCCn1c2ccccc2c2nnc(SCC(=O)Nc3c(Cl)ccc(C)c3Cl)nc21
InChIInChI=1S/C21H19Cl2N5OS/c1-3-10-28-15-7-5-4-6-13(15)18-20(28)25-21(27-26-18)30-11-16(29)24-19-14(22)9-8-12(2)17(19)23/h4-9H,3,10-11H2,1-2H3,(H,24,29)
InChIKeyBUTGUNKUJGTXKY-UHFFFAOYSA-N
MW460.39 g/mol
LogP5.74
Rot. Bonds6

About N-(2,6-dichloro-3-methylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

N-(2,6-dichloro-3-methylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (PubChem CID 43056331) has the molecular formula C21H19Cl2N5OS and a molecular weight of 460.39 g/mol. Its IUPAC name is N-(2,6-dichloro-3-methylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,6-dichloro-3-methylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
PubChem CID43056331
Molecular FormulaC21H19Cl2N5OS
Molecular Weight460.39 g/mol
Exact Mass459.07
IUPAC NameN-(2,6-dichloro-3-methylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESCCCn1c2ccccc2c2nnc(SCC(=O)Nc3c(Cl)ccc(C)c3Cl)nc21
InChIInChI=1S/C21H19Cl2N5OS/c1-3-10-28-15-7-5-4-6-13(15)18-20(28)25-21(27-26-18)30-11-16(29)24-19-14(22)9-8-12(2)17(19)23/h4-9H,3,10-11H2,1-2H3,(H,24,29)
InChIKeyBUTGUNKUJGTXKY-UHFFFAOYSA-N
XLogP5.74
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.39
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 46574340
N-[1-(2-chlorophenyl)ethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 55567793
N-(2-cyanophenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 5289750
N-(2-methylpropyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 46574265
N-(3,5-dimethoxyphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43056333
ethyl 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 3244188
2-[[2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 46574244
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 46574397
N-(3-methoxyphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 41316068
N-(2,1,3-benzothiadiazol-4-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 55569552
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 6415284
2-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
CID 5292658

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichloro-3-methylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,6-dichloro-3-methylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (CID 43056331) is N-(2,6-dichloro-3-methylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,6-dichloro-3-methylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,6-dichloro-3-methylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is CCCn1c2ccccc2c2nnc(SCC(=O)Nc3c(Cl)ccc(C)c3Cl)nc21.
What is the InChIKey of N-(2,6-dichloro-3-methylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The InChIKey is BUTGUNKUJGTXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5OS/c1-3-10-28-15-7-5-4-6-13(15)18-20(28)25-21(27-26-18)30-11-16(29)24-19-14(22)9-8-12(2)17(19)23/h4-9H,3,10-11H2,1-2H3,(H,24,29).
What are the key properties of N-(2,6-dichloro-3-methylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
N-(2,6-dichloro-3-methylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide has a molecular weight of 460.39 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichloro-3-methylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 43056331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).