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

C24H27N5OS — CID 6413572

IUPAC4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propylbutanamide
SMILESCCCNC(=O)CCCSc1nnc2c3ccccc3n(Cc3cccc(C)c3)c2n1
InChIInChI=1S/C24H27N5OS/c1-3-13-25-21(30)12-7-14-31-24-26-23-22(27-28-24)19-10-4-5-11-20(19)29(23)16-18-9-6-8-17(2)15-18/h4-6,8-11,15H,3,7,12-14,16H2,1-2H3,(H,25,30)
InChIKeyVZXYBJQBAKXFSB-UHFFFAOYSA-N
MW433.58 g/mol
LogP4.73
Rot. Bonds9

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

4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propylbutanamide (PubChem CID 6413572) has the molecular formula C24H27N5OS and a molecular weight of 433.58 g/mol. Its IUPAC name is 4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propylbutanamide.

Molecular Properties

Compound Name4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propylbutanamide
PubChem CID6413572
Molecular FormulaC24H27N5OS
Molecular Weight433.58 g/mol
Exact Mass433.19
IUPAC Name4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propylbutanamide
SMILESCCCNC(=O)CCCSc1nnc2c3ccccc3n(Cc3cccc(C)c3)c2n1
InChIInChI=1S/C24H27N5OS/c1-3-13-25-21(30)12-7-14-31-24-26-23-22(27-28-24)19-10-4-5-11-20(19)29(23)16-18-9-6-8-17(2)15-18/h4-6,8-11,15H,3,7,12-14,16H2,1-2H3,(H,25,30)
InChIKeyVZXYBJQBAKXFSB-UHFFFAOYSA-N
XLogP4.73
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 6414001
N-butyl-5-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42738772
5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pentylpentanamide
CID 6412665
N-benzhydryl-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42737674
N-(3,3-diphenylpropyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 42658309
N-benzyl-5-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42737724
2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 42737667
2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-phenylethanone
CID 42805985
N-benzyl-4-[[5-[(2-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide
CID 42737457
5-[(3-methylphenyl)methyl]-3-prop-2-ynylsulfanyl-[1,2,4]triazino[5,6-b]indole
CID 42805991
N-benzhydryl-5-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 6414029
1-(3-methoxyphenyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone
CID 42805988

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propylbutanamide?
The IUPAC name of 4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propylbutanamide (CID 6413572) is 4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propylbutanamide.
What is the SMILES notation for 4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propylbutanamide?
The canonical SMILES for 4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propylbutanamide is CCCNC(=O)CCCSc1nnc2c3ccccc3n(Cc3cccc(C)c3)c2n1.
What is the InChIKey of 4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propylbutanamide?
The InChIKey is VZXYBJQBAKXFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5OS/c1-3-13-25-21(30)12-7-14-31-24-26-23-22(27-28-24)19-10-4-5-11-20(19)29(23)16-18-9-6-8-17(2)15-18/h4-6,8-11,15H,3,7,12-14,16H2,1-2H3,(H,25,30).
What are the key properties of 4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propylbutanamide?
4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propylbutanamide has a molecular weight of 433.58 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propylbutanamide is sourced from PubChem (CID 6413572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).