2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone

C21H20N4O2S — CID 6486929

IUPAC2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCCc1ccc2c(c1)c1nnc(SCC(=O)c3ccc(OC)cc3)nc1n2C
InChIInChI=1S/C21H20N4O2S/c1-4-13-5-10-17-16(11-13)19-20(25(17)2)22-21(24-23-19)28-12-18(26)14-6-8-15(27-3)9-7-14/h5-11H,4,12H2,1-3H3
InChIKeyKMFYHWMYFKCQJX-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.06
Rot. Bonds6

About 2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone

2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone (PubChem CID 6486929) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
PubChem CID6486929
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCCc1ccc2c(c1)c1nnc(SCC(=O)c3ccc(OC)cc3)nc1n2C
InChIInChI=1S/C21H20N4O2S/c1-4-13-5-10-17-16(11-13)19-20(25(17)2)22-21(24-23-19)28-12-18(26)14-6-8-15(27-3)9-7-14/h5-11H,4,12H2,1-3H3
InChIKeyKMFYHWMYFKCQJX-UHFFFAOYSA-N
XLogP4.06
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone (CID 6486929) is 2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone is CCc1ccc2c(c1)c1nnc(SCC(=O)c3ccc(OC)cc3)nc1n2C.
What is the InChIKey of 2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is KMFYHWMYFKCQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-4-13-5-10-17-16(11-13)19-20(25(17)2)22-21(24-23-19)28-12-18(26)14-6-8-15(27-3)9-7-14/h5-11H,4,12H2,1-3H3.
What are the key properties of 2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 392.48 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-ethyl-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 6486929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).