2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide

C18H12Cl3N5OS — CID 6415284

IUPAC2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
SMILESCn1c2ccccc2c2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)nc21
InChIInChI=1S/C18H12Cl3N5OS/c1-26-13-5-3-2-4-10(13)15-17(26)23-18(25-24-15)28-8-14(27)22-16-11(20)6-9(19)7-12(16)21/h2-7H,8H2,1H3,(H,22,27)
InChIKeyYMBGQQZHFRCUKF-UHFFFAOYSA-N
MW452.75 g/mol
LogP5.21
Rot. Bonds4

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

2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide (PubChem CID 6415284) has the molecular formula C18H12Cl3N5OS and a molecular weight of 452.75 g/mol. Its IUPAC name is 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
PubChem CID6415284
Molecular FormulaC18H12Cl3N5OS
Molecular Weight452.75 g/mol
Exact Mass450.98
IUPAC Name2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
SMILESCn1c2ccccc2c2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)nc21
InChIInChI=1S/C18H12Cl3N5OS/c1-26-13-5-3-2-4-10(13)15-17(26)23-18(25-24-15)28-8-14(27)22-16-11(20)6-9(19)7-12(16)21/h2-7H,8H2,1H3,(H,22,27)
InChIKeyYMBGQQZHFRCUKF-UHFFFAOYSA-N
XLogP5.21
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.75
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,6-dimethoxyphenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813183
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 5349352
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
CID 3129853
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 6415836
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 18808636
N-[(4-methylphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813192
N-(2,6-dichloro-3-methylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43056331
N-[(2-methoxyphenyl)methyl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813184
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-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 23745772
N-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 2893765
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 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The IUPAC name of 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide (CID 6415284) is 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide.
What is the SMILES notation for 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The canonical SMILES for 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide is Cn1c2ccccc2c2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)nc21.
What is the InChIKey of 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The InChIKey is YMBGQQZHFRCUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl3N5OS/c1-26-13-5-3-2-4-10(13)15-17(26)23-18(25-24-15)28-8-14(27)22-16-11(20)6-9(19)7-12(16)21/h2-7H,8H2,1H3,(H,22,27).
What are the key properties of 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide has a molecular weight of 452.75 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide is sourced from PubChem (CID 6415284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).