1-morpholin-4-yl-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone

C23H23N5O2S — CID 5292061

IUPAC1-morpholin-4-yl-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1)N1CCOCC1
InChIInChI=1S/C23H23N5O2S/c29-20(27-12-14-30-15-13-27)16-31-23-24-22-21(25-26-23)18-8-4-5-9-19(18)28(22)11-10-17-6-2-1-3-7-17/h1-9H,10-16H2
InChIKeyZNYOWJOUGIHUKZ-UHFFFAOYSA-N
MW433.54 g/mol
LogP3.17
Rot. Bonds6

About 1-morpholin-4-yl-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone

1-morpholin-4-yl-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone (PubChem CID 5292061) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-morpholin-4-yl-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone
PubChem CID5292061
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name1-morpholin-4-yl-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1)N1CCOCC1
InChIInChI=1S/C23H23N5O2S/c29-20(27-12-14-30-15-13-27)16-31-23-24-22-21(25-26-23)18-8-4-5-9-19(18)28(22)11-10-17-6-2-1-3-7-17/h1-9H,10-16H2
InChIKeyZNYOWJOUGIHUKZ-UHFFFAOYSA-N
XLogP3.17
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-morpholin-4-yl-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone (CID 5292061) is 1-morpholin-4-yl-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-morpholin-4-yl-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-morpholin-4-yl-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1)N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone?
The InChIKey is ZNYOWJOUGIHUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c29-20(27-12-14-30-15-13-27)16-31-23-24-22-21(25-26-23)18-8-4-5-9-19(18)28(22)11-10-17-6-2-1-3-7-17/h1-9H,10-16H2.
What are the key properties of 1-morpholin-4-yl-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone?
1-morpholin-4-yl-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone has a molecular weight of 433.54 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 5292061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).