2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid

C21H19N5O3S — CID 5294012

IUPAC2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCC(C)n1c2ccccc2c2nnc(SCC(=O)Nc3ccccc3C(=O)O)nc21
InChIInChI=1S/C21H19N5O3S/c1-12(2)26-16-10-6-4-8-14(16)18-19(26)23-21(25-24-18)30-11-17(27)22-15-9-5-3-7-13(15)20(28)29/h3-10,12H,11H2,1-2H3,(H,22,27)(H,28,29)
InChIKeyPIBYLIOCUSEBMR-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.99
Rot. Bonds6

About 2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid

2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 5294012) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID5294012
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCC(C)n1c2ccccc2c2nnc(SCC(=O)Nc3ccccc3C(=O)O)nc21
InChIInChI=1S/C21H19N5O3S/c1-12(2)26-16-10-6-4-8-14(16)18-19(26)23-21(25-24-18)30-11-17(27)22-15-9-5-3-7-13(15)20(28)29/h3-10,12H,11H2,1-2H3,(H,22,27)(H,28,29)
InChIKeyPIBYLIOCUSEBMR-UHFFFAOYSA-N
XLogP3.99
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-oxo-6-(2-oxo-5-{[(5-propyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]methyl}-2,3-dihydro-1H-imidazol-4-yl)hexanoate
CID 2963035
2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoic acid
CID 6409200
4-[2-(5-Methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-ethylsulfamoyl]-benzoic acid methyl ester
CID 644970
2-[(5-Ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)thio]-1-phenylethanone
CID 2894525
Ethyl 6-oxo-6-[2-oxo-5-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate
CID 5290139
ethyl 4-({[(5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl}amino)benzoate
CID 5294356
N-(3-acetylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 6407753
3-[2-(5-Methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-acetylamino]-benzoic acid
CID 24000844
methyl 4-({5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl}methyl)benzoate
CID 5292677
1-Methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]benzimidazole-4-carboxylic acid
CID 164866578
3-({[4-(carboxymethyl)phenyl]methyl}sulfanyl)-8-methyl-5H-[1,2,4]triazino[5,6-b]indole-5-carboxylic acid
CID 25190436
6-[5-(9-Allyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanylmethyl)-2-oxo-2,3-dihydro-1H-imidazol-4-yl]-6-oxo-hexanoic acid ethyl ester
CID 2871530

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid (CID 5294012) is 2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid is CC(C)n1c2ccccc2c2nnc(SCC(=O)Nc3ccccc3C(=O)O)nc21.
What is the InChIKey of 2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is PIBYLIOCUSEBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-12(2)26-16-10-6-4-8-14(16)18-19(26)23-21(25-24-18)30-11-17(27)22-15-9-5-3-7-13(15)20(28)29/h3-10,12H,11H2,1-2H3,(H,22,27)(H,28,29).
What are the key properties of 2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid?
2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 421.48 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 5294012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).