2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide

C20H18N4O4S — CID 135901487

IUPAC2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCCO4)c(=O)[nH]2)c1
InChIInChI=1S/C20H18N4O4S/c1-12-3-2-4-14(9-12)21-17(25)11-29-20-22-19(26)18(23-24-20)13-5-6-15-16(10-13)28-8-7-27-15/h2-6,9-10H,7-8,11H2,1H3,(H,21,25)(H,22,24,26)
InChIKeyIRUPEIZNVGTINM-UHFFFAOYSA-N
MW410.46 g/mol
LogP2.64
Rot. Bonds5

About 2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide

2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 135901487) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is 2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID135901487
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCCO4)c(=O)[nH]2)c1
InChIInChI=1S/C20H18N4O4S/c1-12-3-2-4-14(9-12)21-17(25)11-29-20-22-19(26)18(23-24-20)13-5-6-15-16(10-13)28-8-7-27-15/h2-6,9-10H,7-8,11H2,1H3,(H,21,25)(H,22,24,26)
InChIKeyIRUPEIZNVGTINM-UHFFFAOYSA-N
XLogP2.64
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide with MolForge

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Related Compounds

N-(3,4-difluorophenyl)-2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135901490
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-(2,5-dimethylphenyl)-2-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135877276
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylanilino)acetamide
CID 37467922
N-(3-acetamidophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135490028
N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906832
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride
CID 163326111
N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18907120
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 135690523
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
N-(9,10-dioxoanthracen-2-yl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135996901
N-(3,5-dichlorophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135996925

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 135901487) is 2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCCO4)c(=O)[nH]2)c1.
What is the InChIKey of 2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is IRUPEIZNVGTINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-12-3-2-4-14(9-12)21-17(25)11-29-20-22-19(26)18(23-24-20)13-5-6-15-16(10-13)28-8-7-27-15/h2-6,9-10H,7-8,11H2,1H3,(H,21,25)(H,22,24,26).
What are the key properties of 2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 410.46 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 135901487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).