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

C20H19N5O4S — CID 6415776

IUPAC2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)cc(OC)c1OC
InChIInChI=1S/C20H19N5O4S/c1-27-14-8-11(9-15(28-2)18(14)29-3)21-16(26)10-30-20-23-19-17(24-25-20)12-6-4-5-7-13(12)22-19/h4-9H,10H2,1-3H3,(H,21,26)(H,22,23,25)
InChIKeyAELIUYQRCAZCNQ-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.26
Rot. Bonds7

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

2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 6415776) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID6415776
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Name2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)cc(OC)c1OC
InChIInChI=1S/C20H19N5O4S/c1-27-14-8-11(9-15(28-2)18(14)29-3)21-16(26)10-30-20-23-19-17(24-25-20)12-6-4-5-7-13(12)22-19/h4-9H,10H2,1-3H3,(H,21,26)(H,22,23,25)
InChIKeyAELIUYQRCAZCNQ-UHFFFAOYSA-N
XLogP3.26
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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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-[(3,4-dimethoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 8916508
N-pyridin-4-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6407275
N-[3,5-bis(trifluoromethyl)phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6403496
N-(4-acetylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 5285507
N-(3-fluoro-4-methylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6413845
N-[4-[(2S)-butan-2-yl]phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 8917167
N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6405481
2-pyrimidin-2-ylsulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 2592805
3,3-dimethyl-1-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-2-one
CID 6414090
N-[(1R)-1-phenylethyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6407759
N-(9,10-dioxoanthracen-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6415404

Frequently Asked Questions

What is the IUPAC name of 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide (CID 6415776) is 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)cc(OC)c1OC.
What is the InChIKey of 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is AELIUYQRCAZCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-27-14-8-11(9-15(28-2)18(14)29-3)21-16(26)10-30-20-23-19-17(24-25-20)12-6-4-5-7-13(12)22-19/h4-9H,10H2,1-3H3,(H,21,26)(H,22,23,25).
What are the key properties of 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide?
2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 425.47 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 6415776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).