N-(9,10-dioxoanthracen-2-yl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide

C25H16N4O4S — CID 135996901

IUPACN-(9,10-dioxoanthracen-2-yl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)c(=O)[nH]1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H16N4O4S/c30-20(13-34-25-27-24(33)21(28-29-25)14-6-2-1-3-7-14)26-15-10-11-18-19(12-15)23(32)17-9-5-4-8-16(17)22(18)31/h1-12H,13H2,(H,26,30)(H,27,29,33)
InChIKeyHHRYJXOSBWDRBV-UHFFFAOYSA-N
MW468.49 g/mol
LogP3.34
Rot. Bonds5

About N-(9,10-dioxoanthracen-2-yl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide

N-(9,10-dioxoanthracen-2-yl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide (PubChem CID 135996901) has the molecular formula C25H16N4O4S and a molecular weight of 468.49 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-2-yl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(9,10-dioxoanthracen-2-yl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
PubChem CID135996901
Molecular FormulaC25H16N4O4S
Molecular Weight468.49 g/mol
Exact Mass468.09
IUPAC NameN-(9,10-dioxoanthracen-2-yl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)c(=O)[nH]1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H16N4O4S/c30-20(13-34-25-27-24(33)21(28-29-25)14-6-2-1-3-7-14)26-15-10-11-18-19(12-15)23(32)17-9-5-4-8-16(17)22(18)31/h1-12H,13H2,(H,26,30)(H,27,29,33)
InChIKeyHHRYJXOSBWDRBV-UHFFFAOYSA-N
XLogP3.34
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dichlorophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135996925
2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 135996871
2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 135996929
N-(2-acetylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 136687745
N-(9,10-dioxoanthracen-2-yl)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135996149
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 135690523
N-(2-ethoxyphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135884034
N-(2-methoxy-4-methylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135996870
2-methyl-N-[2-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide
CID 135969591
N-(4-fluorophenyl)-2-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135889610
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-phenylacetamide
CID 135441944
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 135540707

Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxoanthracen-2-yl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(9,10-dioxoanthracen-2-yl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide (CID 135996901) is N-(9,10-dioxoanthracen-2-yl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(9,10-dioxoanthracen-2-yl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(9,10-dioxoanthracen-2-yl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide is O=C(CSc1nnc(-c2ccccc2)c(=O)[nH]1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of N-(9,10-dioxoanthracen-2-yl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The InChIKey is HHRYJXOSBWDRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O4S/c30-20(13-34-25-27-24(33)21(28-29-25)14-6-2-1-3-7-14)26-15-10-11-18-19(12-15)23(32)17-9-5-4-8-16(17)22(18)31/h1-12H,13H2,(H,26,30)(H,27,29,33).
What are the key properties of N-(9,10-dioxoanthracen-2-yl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
N-(9,10-dioxoanthracen-2-yl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide has a molecular weight of 468.49 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxoanthracen-2-yl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135996901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).