3,3-dimethyl-1-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-2-one

C15H16N4OS — CID 6414090

IUPAC3,3-dimethyl-1-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-2-one
SMILESCC(C)(C)C(=O)CSc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C15H16N4OS/c1-15(2,3)11(20)8-21-14-17-13-12(18-19-14)9-6-4-5-7-10(9)16-13/h4-7H,8H2,1-3H3,(H,16,17,19)
InChIKeyGEXUZWVWAMSNMG-UHFFFAOYSA-N
MW300.39 g/mol
LogP3.21
Rot. Bonds3

About 3,3-dimethyl-1-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-2-one

3,3-dimethyl-1-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-2-one (PubChem CID 6414090) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 3,3-dimethyl-1-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-2-one
PubChem CID6414090
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name3,3-dimethyl-1-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-2-one
SMILESCC(C)(C)C(=O)CSc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C15H16N4OS/c1-15(2,3)11(20)8-21-14-17-13-12(18-19-14)9-6-4-5-7-10(9)16-13/h4-7H,8H2,1-3H3,(H,16,17,19)
InChIKeyGEXUZWVWAMSNMG-UHFFFAOYSA-N
XLogP3.21
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_656b(3)', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-1-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-2-one with MolForge

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Related Compounds

N-methyl-N-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 23827369
N-[(1R)-1-phenylethyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6407759
N-(3,5-dimethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 8917103
N-pyridin-4-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6407275
1-(furan-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
CID 17308902
N-(4-acetylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 5285507
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
CID 6404345
1-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]imidazolidin-2-one
CID 6405243
N-cyclopentyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6401573
1-(2,4-dimethylpiperidin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
CID 6411885
N-cycloheptyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6409102
N-[3,5-bis(trifluoromethyl)phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6403496

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-2-one (CID 6414090) is 3,3-dimethyl-1-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-2-one is CC(C)(C)C(=O)CSc1nnc2c(n1)[nH]c1ccccc12.
What is the InChIKey of 3,3-dimethyl-1-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-2-one?
The InChIKey is GEXUZWVWAMSNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-15(2,3)11(20)8-21-14-17-13-12(18-19-14)9-6-4-5-7-10(9)16-13/h4-7H,8H2,1-3H3,(H,16,17,19).
What are the key properties of 3,3-dimethyl-1-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-2-one?
3,3-dimethyl-1-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-2-one has a molecular weight of 300.39 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-2-one is sourced from PubChem (CID 6414090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).