N-[(3,4-dimethoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide

C20H19N5O3S — CID 8916508

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
SMILESCOc1ccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)cc1OC
InChIInChI=1S/C20H19N5O3S/c1-27-15-8-7-12(9-16(15)28-2)10-21-17(26)11-29-20-23-19-18(24-25-20)13-5-3-4-6-14(13)22-19/h3-9H,10-11H2,1-2H3,(H,21,26)(H,22,23,25)
InChIKeyJRMZEJSKZLMECQ-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.93
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide (PubChem CID 8916508) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
PubChem CID8916508
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
SMILESCOc1ccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)cc1OC
InChIInChI=1S/C20H19N5O3S/c1-27-15-8-7-12(9-16(15)28-2)10-21-17(26)11-29-20-23-19-18(24-25-20)13-5-3-4-6-14(13)22-19/h3-9H,10-11H2,1-2H3,(H,21,26)(H,22,23,25)
InChIKeyJRMZEJSKZLMECQ-UHFFFAOYSA-N
XLogP2.93
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3,4-dimethoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide with MolForge

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Related Compounds

N-(furan-2-ylmethyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 5290284
N-(3,5-dimethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 8917103
2-[(8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 43813254
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylacetamide
CID 2707709
methyl 4-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoate
CID 5292677
N-[(1R)-1-phenylethyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6407759
N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6405481
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 7133917
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
N-cyclopentyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6401573
N-(3-fluoro-4-methylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6413845

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide (CID 8916508) is N-[(3,4-dimethoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide is COc1ccc(CNC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
The InChIKey is JRMZEJSKZLMECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-27-15-8-7-12(9-16(15)28-2)10-21-17(26)11-29-20-23-19-18(24-25-20)13-5-3-4-6-14(13)22-19/h3-9H,10-11H2,1-2H3,(H,21,26)(H,22,23,25).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide has a molecular weight of 409.47 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide is sourced from PubChem (CID 8916508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).