2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanoylamino]benzamide

C20H18N6O2S — CID 23942416

IUPAC2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanoylamino]benzamide
SMILESCCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1ccccc1C(N)=O
InChIInChI=1S/C20H18N6O2S/c1-2-15(19(28)23-14-10-6-4-8-12(14)17(21)27)29-20-24-18-16(25-26-20)11-7-3-5-9-13(11)22-18/h3-10,15H,2H2,1H3,(H2,21,27)(H,23,28)(H,22,24,26)
InChIKeyHORYEXWIRDKQJF-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.11
Rot. Bonds6

About 2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanoylamino]benzamide

2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanoylamino]benzamide (PubChem CID 23942416) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanoylamino]benzamide.

Molecular Properties

Compound Name2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanoylamino]benzamide
PubChem CID23942416
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC Name2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanoylamino]benzamide
SMILESCCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1ccccc1C(N)=O
InChIInChI=1S/C20H18N6O2S/c1-2-15(19(28)23-14-10-6-4-8-12(14)17(21)27)29-20-24-18-16(25-26-20)11-7-3-5-9-13(11)22-18/h3-10,15H,2H2,1H3,(H2,21,27)(H,23,28)(H,22,24,26)
InChIKeyHORYEXWIRDKQJF-UHFFFAOYSA-N
XLogP3.11
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 70963941
(2R)-N-(4-acetamidophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 51389170
N-pyridin-4-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 23858565
N-pyridin-2-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 23914439
N-(4-chlorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 23743121
(2R)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 6403704
1-phenoxazin-10-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one
CID 118222002
ethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoate
CID 19204589
1-(2,3-dihydroindol-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one
CID 23999264
(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 6407729
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one
CID 23802550
(2R)-N-(4-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 8916421

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanoylamino]benzamide?
The IUPAC name of 2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanoylamino]benzamide (CID 23942416) is 2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanoylamino]benzamide.
What is the SMILES notation for 2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanoylamino]benzamide?
The canonical SMILES for 2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanoylamino]benzamide is CCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1ccccc1C(N)=O.
What is the InChIKey of 2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanoylamino]benzamide?
The InChIKey is HORYEXWIRDKQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c1-2-15(19(28)23-14-10-6-4-8-12(14)17(21)27)29-20-24-18-16(25-26-20)11-7-3-5-9-13(11)22-18/h3-10,15H,2H2,1H3,(H2,21,27)(H,23,28)(H,22,24,26).
What are the key properties of 2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanoylamino]benzamide?
2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanoylamino]benzamide has a molecular weight of 406.47 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanoylamino]benzamide is sourced from PubChem (CID 23942416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).