ethyl 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate

C16H18N4O2S — CID 3244188

IUPACethyl 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
SMILESCCCn1c2ccccc2c2nnc(SCC(=O)OCC)nc21
InChIInChI=1S/C16H18N4O2S/c1-3-9-20-12-8-6-5-7-11(12)14-15(20)17-16(19-18-14)23-10-13(21)22-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyWCXLIVSVYCFWCX-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.04
Rot. Bonds6

About ethyl 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate

ethyl 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate (PubChem CID 3244188) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is ethyl 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
PubChem CID3244188
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Nameethyl 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
SMILESCCCn1c2ccccc2c2nnc(SCC(=O)OCC)nc21
InChIInChI=1S/C16H18N4O2S/c1-3-9-20-12-8-6-5-7-11(12)14-15(20)17-16(19-18-14)23-10-13(21)22-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyWCXLIVSVYCFWCX-UHFFFAOYSA-N
XLogP3.04
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate with MolForge

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Related Compounds

1-(5-methylthiophen-2-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 43056358
N-(2-methylpropyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 46574265
ethyl 6-oxo-6-[2-oxo-5-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate
CID 2963035
methyl 1-[2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 41316223
ethyl N-[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]carbamate
CID 6409242
N-(3,5-dimethoxyphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43056333
2-[[2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 46574244
1-(2,5-dimethoxyphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 46574195
ethyl 2-oxo-6-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46574161
N-(2-cyanophenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 5289750
N-(2,6-dichloro-3-methylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43056331
N-(3-methoxyphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 41316068

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate (CID 3244188) is ethyl 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate is CCCn1c2ccccc2c2nnc(SCC(=O)OCC)nc21.
What is the InChIKey of ethyl 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
The InChIKey is WCXLIVSVYCFWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-3-9-20-12-8-6-5-7-11(12)14-15(20)17-16(19-18-14)23-10-13(21)22-4-2/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate?
ethyl 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate has a molecular weight of 330.41 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 3244188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).