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

C25H20N4OS — CID 42805985

IUPAC2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-phenylethanone
SMILESCc1cccc(Cn2c3ccccc3c3nnc(SCC(=O)c4ccccc4)nc32)c1
InChIInChI=1S/C25H20N4OS/c1-17-8-7-9-18(14-17)15-29-21-13-6-5-12-20(21)23-24(29)26-25(28-27-23)31-16-22(30)19-10-3-2-4-11-19/h2-14H,15-16H2,1H3
InChIKeyRGXMYKXDVMRXCR-UHFFFAOYSA-N
MW424.53 g/mol
LogP5.31
Rot. Bonds6

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

2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 42805985) has the molecular formula C25H20N4OS and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID42805985
Molecular FormulaC25H20N4OS
Molecular Weight424.53 g/mol
Exact Mass424.14
IUPAC Name2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-phenylethanone
SMILESCc1cccc(Cn2c3ccccc3c3nnc(SCC(=O)c4ccccc4)nc32)c1
InChIInChI=1S/C25H20N4OS/c1-17-8-7-9-18(14-17)15-29-21-13-6-5-12-20(21)23-24(29)26-25(28-27-23)31-16-22(30)19-10-3-2-4-11-19/h2-14H,15-16H2,1H3
InChIKeyRGXMYKXDVMRXCR-UHFFFAOYSA-N
XLogP5.31
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-(3-methoxyphenyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone
CID 42805988
2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 42737667
N-(3,3-diphenylpropyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 42658309
5-[(3-methylphenyl)methyl]-3-prop-2-ynylsulfanyl-[1,2,4]triazino[5,6-b]indole
CID 42805991
N-benzhydryl-5-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42737674
4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propylbutanamide
CID 6413572
1-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone
CID 6412469
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42737576
4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 6414001
2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 6413972
1-(4-acetylphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 7345791
5-benzyl-8-methyl-3-(2-phenylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
CID 6411380

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-phenylethanone (CID 42805985) is 2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-phenylethanone is Cc1cccc(Cn2c3ccccc3c3nnc(SCC(=O)c4ccccc4)nc32)c1.
What is the InChIKey of 2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is RGXMYKXDVMRXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4OS/c1-17-8-7-9-18(14-17)15-29-21-13-6-5-12-20(21)23-24(29)26-25(28-27-23)31-16-22(30)19-10-3-2-4-11-19/h2-14H,15-16H2,1H3.
What are the key properties of 2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-phenylethanone?
2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 424.53 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 42805985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).