1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one

C22H21N5OS — CID 23802550

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one
SMILESCCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C22H21N5OS/c1-2-18(21(28)27-13-7-9-14-8-3-6-12-17(14)27)29-22-24-20-19(25-26-22)15-10-4-5-11-16(15)23-20/h3-6,8,10-12,18H,2,7,9,13H2,1H3,(H,23,24,26)
InChIKeyYQKDNQLIPJMFFD-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.36
Rot. Bonds4

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one

1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one (PubChem CID 23802550) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one
PubChem CID23802550
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one
SMILESCCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C22H21N5OS/c1-2-18(21(28)27-13-7-9-14-8-3-6-12-17(14)27)29-22-24-20-19(25-26-22)15-10-4-5-11-16(15)23-20/h3-6,8,10-12,18H,2,7,9,13H2,1H3,(H,23,24,26)
InChIKeyYQKDNQLIPJMFFD-UHFFFAOYSA-N
XLogP4.36
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one
CID 23999264
N-pyridin-4-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 23858565
N-(2-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 70963941
N-(4-chlorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 23743121
ethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoate
CID 19204589
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butan-1-one
CID 23773389
(2R)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 6403704
3,3-dimethyl-1-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-2-one
CID 6414090
(2R)-N-(4-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 8916421
2-[1-(2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one
CID 23859710
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]urea
CID 47097542
N-[4-[(2S)-butan-2-yl]phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 8917167

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one (CID 23802550) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one is CCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one?
The InChIKey is YQKDNQLIPJMFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-2-18(21(28)27-13-7-9-14-8-3-6-12-17(14)27)29-22-24-20-19(25-26-22)15-10-4-5-11-16(15)23-20/h3-6,8,10-12,18H,2,7,9,13H2,1H3,(H,23,24,26).
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one has a molecular weight of 403.51 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one is sourced from PubChem (CID 23802550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).