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

C19H16N6O2S — CID 23861416

IUPAC4-[3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoylamino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CCSc2nnc3c(n2)[nH]c2ccccc23)cc1
InChIInChI=1S/C19H16N6O2S/c20-17(27)11-5-7-12(8-6-11)21-15(26)9-10-28-19-23-18-16(24-25-19)13-3-1-2-4-14(13)22-18/h1-8H,9-10H2,(H2,20,27)(H,21,26)(H,22,23,25)
InChIKeyRAOVRPPPJIGABL-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.73
Rot. Bonds6

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

4-[3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoylamino]benzamide (PubChem CID 23861416) has the molecular formula C19H16N6O2S and a molecular weight of 392.44 g/mol. Its IUPAC name is 4-[3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoylamino]benzamide.

Molecular Properties

Compound Name4-[3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoylamino]benzamide
PubChem CID23861416
Molecular FormulaC19H16N6O2S
Molecular Weight392.44 g/mol
Exact Mass392.11
IUPAC Name4-[3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoylamino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CCSc2nnc3c(n2)[nH]c2ccccc23)cc1
InChIInChI=1S/C19H16N6O2S/c20-17(27)11-5-7-12(8-6-11)21-15(26)9-10-28-19-23-18-16(24-25-19)13-3-1-2-4-14(13)22-18/h1-8H,9-10H2,(H2,20,27)(H,21,26)(H,22,23,25)
InChIKeyRAOVRPPPJIGABL-UHFFFAOYSA-N
XLogP2.73
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 5285507
N-(1,3-benzothiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 23973172
N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 25045517
N-pyridin-4-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6407275
N-(4-phenyl-1,3-thiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 23973150
N-[4-[(2S)-butan-2-yl]phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 8917167
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 23973151
N-(3,5-dimethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 8917103
ethyl 6-methyl-2-[3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23889162
N-(3-fluoro-4-methylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6413845
N-[3,5-bis(trifluoromethyl)phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6403496
2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 6415776

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoylamino]benzamide?
The IUPAC name of 4-[3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoylamino]benzamide (CID 23861416) is 4-[3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoylamino]benzamide.
What is the SMILES notation for 4-[3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoylamino]benzamide?
The canonical SMILES for 4-[3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoylamino]benzamide is NC(=O)c1ccc(NC(=O)CCSc2nnc3c(n2)[nH]c2ccccc23)cc1.
What is the InChIKey of 4-[3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoylamino]benzamide?
The InChIKey is RAOVRPPPJIGABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2S/c20-17(27)11-5-7-12(8-6-11)21-15(26)9-10-28-19-23-18-16(24-25-19)13-3-1-2-4-14(13)22-18/h1-8H,9-10H2,(H2,20,27)(H,21,26)(H,22,23,25).
What are the key properties of 4-[3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoylamino]benzamide?
4-[3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoylamino]benzamide has a molecular weight of 392.44 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoylamino]benzamide is sourced from PubChem (CID 23861416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).