N-(9,10-dioxoanthracen-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C24H16N4O3S — CID 4828384

IUPACN-(9,10-dioxoanthracen-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nncn1-c1ccccc1)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H16N4O3S/c29-20(13-32-24-27-25-14-28(24)15-7-2-1-3-8-15)26-19-12-6-11-18-21(19)23(31)17-10-5-4-9-16(17)22(18)30/h1-12,14H,13H2,(H,26,29)
InChIKeyLMTHTTSKWWRMSI-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.77
Rot. Bonds5

About N-(9,10-dioxoanthracen-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(9,10-dioxoanthracen-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4828384) has the molecular formula C24H16N4O3S and a molecular weight of 440.48 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(9,10-dioxoanthracen-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4828384
Molecular FormulaC24H16N4O3S
Molecular Weight440.48 g/mol
Exact Mass440.09
IUPAC NameN-(9,10-dioxoanthracen-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nncn1-c1ccccc1)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H16N4O3S/c29-20(13-32-24-27-25-14-28(24)15-7-2-1-3-8-15)26-19-12-6-11-18-21(19)23(31)17-10-5-4-9-16(17)22(18)30/h1-12,14H,13H2,(H,26,29)
InChIKeyLMTHTTSKWWRMSI-UHFFFAOYSA-N
XLogP3.77
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(9,10-dioxoanthracen-1-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41425207
N-(2-phenylsulfanylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4600275
N-[2-(difluoromethoxy)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2660781
N-(2-bromo-4-methylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2407115
N-(3,5-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573218
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
CID 16529726
N-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568574
N-(2,3,4,5,6-pentafluorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2358275
2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 4060216
N-(9,10-dioxoanthracen-1-yl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17337285
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(tetrazol-1-yl)phenyl]acetamide
CID 90480631
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 40568627

Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxoanthracen-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(9,10-dioxoanthracen-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4828384) is N-(9,10-dioxoanthracen-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(9,10-dioxoanthracen-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(9,10-dioxoanthracen-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1nncn1-c1ccccc1)Nc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of N-(9,10-dioxoanthracen-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is LMTHTTSKWWRMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O3S/c29-20(13-32-24-27-25-14-28(24)15-7-2-1-3-8-15)26-19-12-6-11-18-21(19)23(31)17-10-5-4-9-16(17)22(18)30/h1-12,14H,13H2,(H,26,29).
What are the key properties of N-(9,10-dioxoanthracen-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(9,10-dioxoanthracen-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 440.48 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxoanthracen-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4828384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).