N-(3,5-dichlorophenyl)-2-[[6-[(4-methoxyphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide

C20H16Cl2N6O3S — CID 135870225

IUPACN-(3,5-dichlorophenyl)-2-[[6-[(4-methoxyphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cc2nn3c(SCC(=O)Nc4cc(Cl)cc(Cl)c4)nnc3[nH]c2=O)cc1
InChIInChI=1S/C20H16Cl2N6O3S/c1-31-15-4-2-11(3-5-15)6-16-18(30)24-19-25-26-20(28(19)27-16)32-10-17(29)23-14-8-12(21)7-13(22)9-14/h2-5,7-9H,6,10H2,1H3,(H,23,29)(H,24,25,30)
InChIKeyVJIVWWSZSBAHCD-UHFFFAOYSA-N
MW491.36 g/mol
LogP3.45
Rot. Bonds7

About N-(3,5-dichlorophenyl)-2-[[6-[(4-methoxyphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide

N-(3,5-dichlorophenyl)-2-[[6-[(4-methoxyphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide (PubChem CID 135870225) has the molecular formula C20H16Cl2N6O3S and a molecular weight of 491.36 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-2-[[6-[(4-methoxyphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-2-[[6-[(4-methoxyphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide
PubChem CID135870225
Molecular FormulaC20H16Cl2N6O3S
Molecular Weight491.36 g/mol
Exact Mass490.04
IUPAC NameN-(3,5-dichlorophenyl)-2-[[6-[(4-methoxyphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cc2nn3c(SCC(=O)Nc4cc(Cl)cc(Cl)c4)nnc3[nH]c2=O)cc1
InChIInChI=1S/C20H16Cl2N6O3S/c1-31-15-4-2-11(3-5-15)6-16-18(30)24-19-25-26-20(28(19)27-16)32-10-17(29)23-14-8-12(21)7-13(22)9-14/h2-5,7-9H,6,10H2,1H3,(H,23,29)(H,24,25,30)
InChIKeyVJIVWWSZSBAHCD-UHFFFAOYSA-N
XLogP3.45
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.36
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(3,5-dichlorophenyl)-2-[[6-[(4-methoxyphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[6-[(4-methoxyphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 135884032
N-(4-chlorophenyl)-2-[[6-(4-methoxyphenyl)-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide
CID 135870196
6-[(4-methoxyphenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 135680566
6-[(3,4-dimethoxyphenyl)methyl]-3-(3,3-dimethyl-2-oxobutyl)sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 135680570
N-(3,5-dichlorophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3530182
2-[[6-[(4-methylphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 135906706
N-(4-ethylphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135561335
N-(4-methoxyphenyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 136637262
N-[1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 5187360
N-(3,5-dichlorophenyl)-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633368
N-(4-ethoxyphenyl)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135760293
N-(4-acetamidophenyl)-2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide
CID 135870190

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-2-[[6-[(4-methoxyphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,5-dichlorophenyl)-2-[[6-[(4-methoxyphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide (CID 135870225) is N-(3,5-dichlorophenyl)-2-[[6-[(4-methoxyphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-2-[[6-[(4-methoxyphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-2-[[6-[(4-methoxyphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide is COc1ccc(Cc2nn3c(SCC(=O)Nc4cc(Cl)cc(Cl)c4)nnc3[nH]c2=O)cc1.
What is the InChIKey of N-(3,5-dichlorophenyl)-2-[[6-[(4-methoxyphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide?
The InChIKey is VJIVWWSZSBAHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N6O3S/c1-31-15-4-2-11(3-5-15)6-16-18(30)24-19-25-26-20(28(19)27-16)32-10-17(29)23-14-8-12(21)7-13(22)9-14/h2-5,7-9H,6,10H2,1H3,(H,23,29)(H,24,25,30).
What are the key properties of N-(3,5-dichlorophenyl)-2-[[6-[(4-methoxyphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide?
N-(3,5-dichlorophenyl)-2-[[6-[(4-methoxyphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide has a molecular weight of 491.36 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-2-[[6-[(4-methoxyphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135870225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).