N-(2-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide

C21H21N5OS — CID 70963941

IUPACN-(2-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
SMILESCCc1ccccc1NC(=O)C(CC)Sc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C21H21N5OS/c1-3-13-9-5-7-11-15(13)23-20(27)17(4-2)28-21-24-19-18(25-26-21)14-10-6-8-12-16(14)22-19/h5-12,17H,3-4H2,1-2H3,(H,23,27)(H,22,24,26)
InChIKeyREGVGQLEXBGHFM-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.58
Rot. Bonds6

About N-(2-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide

N-(2-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide (PubChem CID 70963941) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
PubChem CID70963941
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC NameN-(2-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
SMILESCCc1ccccc1NC(=O)C(CC)Sc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C21H21N5OS/c1-3-13-9-5-7-11-15(13)23-20(27)17(4-2)28-21-24-19-18(25-26-21)14-10-6-8-12-16(14)22-19/h5-12,17H,3-4H2,1-2H3,(H,23,27)(H,22,24,26)
InChIKeyREGVGQLEXBGHFM-UHFFFAOYSA-N
XLogP4.58
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanoylamino]benzamide
CID 23942416
(2R)-N-(4-acetamidophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 51389170
N-pyridin-4-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 23858565
N-pyridin-2-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 23914439
N-(4-chlorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 23743121
(2R)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 6403704
1-phenoxazin-10-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one
CID 118222002
(2R)-N-(4-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 8916421
(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 6407729
ethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoate
CID 19204589
1-(2,3-dihydroindol-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one
CID 23999264
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

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide?
The IUPAC name of N-(2-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide (CID 70963941) is N-(2-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide?
The canonical SMILES for N-(2-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide is CCc1ccccc1NC(=O)C(CC)Sc1nnc2c(n1)[nH]c1ccccc12.
What is the InChIKey of N-(2-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide?
The InChIKey is REGVGQLEXBGHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-3-13-9-5-7-11-15(13)23-20(27)17(4-2)28-21-24-19-18(25-26-21)14-10-6-8-12-16(14)22-19/h5-12,17H,3-4H2,1-2H3,(H,23,27)(H,22,24,26).
What are the key properties of N-(2-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide?
N-(2-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide has a molecular weight of 391.50 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide is sourced from PubChem (CID 70963941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).