3-phenylpropyl 2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate

C21H20N4O2S — CID 19209185

IUPAC3-phenylpropyl 2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
SMILESCc1ccc2[nH]c3nc(SCC(=O)OCCCc4ccccc4)nnc3c2c1
InChIInChI=1S/C21H20N4O2S/c1-14-9-10-17-16(12-14)19-20(22-17)23-21(25-24-19)28-13-18(26)27-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,22,23,25)
InChIKeyVCYTYHDHBHKAEO-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.08
Rot. Bonds7

About 3-phenylpropyl 2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate

3-phenylpropyl 2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate (PubChem CID 19209185) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-phenylpropyl 2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name3-phenylpropyl 2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
PubChem CID19209185
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name3-phenylpropyl 2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
SMILESCc1ccc2[nH]c3nc(SCC(=O)OCCCc4ccccc4)nnc3c2c1
InChIInChI=1S/C21H20N4O2S/c1-14-9-10-17-16(12-14)19-20(22-17)23-21(25-24-19)28-13-18(26)27-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,22,23,25)
InChIKeyVCYTYHDHBHKAEO-UHFFFAOYSA-N
XLogP4.08
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.08
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

N-(2-chlorophenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813210
N-(2-ethoxyphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813205
2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 6411141
N-(3-chloro-4-methylphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 6411063
N-(3,5-dimethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 8917103
N-[(3E)-2-(difluoromethyl)hexa-1,3,5-trien-3-yl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 176685408
3,3-dimethyl-1-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-2-one
CID 6414090
2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide
CID 6403232
1-(furan-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
CID 17308902
N-methyl-N-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 23827369
2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 43813305
N-[(3,4-dimethoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 8916508

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
The IUPAC name of 3-phenylpropyl 2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate (CID 19209185) is 3-phenylpropyl 2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate.
What is the SMILES notation for 3-phenylpropyl 2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
The canonical SMILES for 3-phenylpropyl 2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate is Cc1ccc2[nH]c3nc(SCC(=O)OCCCc4ccccc4)nnc3c2c1.
What is the InChIKey of 3-phenylpropyl 2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
The InChIKey is VCYTYHDHBHKAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-14-9-10-17-16(12-14)19-20(22-17)23-21(25-24-19)28-13-18(26)27-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,22,23,25).
What are the key properties of 3-phenylpropyl 2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
3-phenylpropyl 2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate has a molecular weight of 392.48 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 19209185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).