N-(9,10-dioxoanthracen-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C24H17N5O3S — CID 16541573

IUPACN-(9,10-dioxoanthracen-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)nnc1-c1ccncc1
InChIInChI=1S/C24H17N5O3S/c1-29-23(14-8-10-25-11-9-14)27-28-24(29)33-13-20(30)26-15-6-7-18-19(12-15)22(32)17-5-3-2-4-16(17)21(18)31/h2-12H,13H2,1H3,(H,26,30)
InChIKeyXCIIBZLFYPGSKF-UHFFFAOYSA-N
MW455.50 g/mol
LogP3.38
Rot. Bonds5

About N-(9,10-dioxoanthracen-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(9,10-dioxoanthracen-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 16541573) has the molecular formula C24H17N5O3S and a molecular weight of 455.50 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(9,10-dioxoanthracen-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID16541573
Molecular FormulaC24H17N5O3S
Molecular Weight455.50 g/mol
Exact Mass455.11
IUPAC NameN-(9,10-dioxoanthracen-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)nnc1-c1ccncc1
InChIInChI=1S/C24H17N5O3S/c1-29-23(14-8-10-25-11-9-14)27-28-24(29)33-13-20(30)26-15-6-7-18-19(12-15)22(32)17-5-3-2-4-16(17)21(18)31/h2-12H,13H2,1H3,(H,26,30)
InChIKeyXCIIBZLFYPGSKF-UHFFFAOYSA-N
XLogP3.38
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150570
N-(4-bromo-3-methylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2694808
N-(4-chloro-3-methylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6460202
4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
CID 1243979
N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439391
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 2685094
N-(9,10-dioxoanthracen-2-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4306158
N-(4-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150544
2-chloro-N-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439376
2-methyl-N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439404
N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]pentanamide
CID 3205904
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 32799074

Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxoanthracen-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(9,10-dioxoanthracen-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 16541573) is N-(9,10-dioxoanthracen-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(9,10-dioxoanthracen-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(9,10-dioxoanthracen-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1c(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)nnc1-c1ccncc1.
What is the InChIKey of N-(9,10-dioxoanthracen-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is XCIIBZLFYPGSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O3S/c1-29-23(14-8-10-25-11-9-14)27-28-24(29)33-13-20(30)26-15-6-7-18-19(12-15)22(32)17-5-3-2-4-16(17)21(18)31/h2-12H,13H2,1H3,(H,26,30).
What are the key properties of N-(9,10-dioxoanthracen-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(9,10-dioxoanthracen-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 455.50 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxoanthracen-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 16541573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).