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

C19H15ClN6O3S — CID 135870196

IUPACN-(4-chlorophenyl)-2-[[6-(4-methoxyphenyl)-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nn3c(SCC(=O)Nc4ccc(Cl)cc4)nnc3[nH]c2=O)cc1
InChIInChI=1S/C19H15ClN6O3S/c1-29-14-8-2-11(3-9-14)16-17(28)22-18-23-24-19(26(18)25-16)30-10-15(27)21-13-6-4-12(20)5-7-13/h2-9H,10H2,1H3,(H,21,27)(H,22,23,28)
InChIKeyGQSFATPJVIXCDR-UHFFFAOYSA-N
MW442.89 g/mol
LogP2.87
Rot. Bonds6

About 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

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 (PubChem CID 135870196) has the molecular formula C19H15ClN6O3S and a molecular weight of 442.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[6-(4-methoxyphenyl)-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide
PubChem CID135870196
Molecular FormulaC19H15ClN6O3S
Molecular Weight442.89 g/mol
Exact Mass442.06
IUPAC NameN-(4-chlorophenyl)-2-[[6-(4-methoxyphenyl)-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nn3c(SCC(=O)Nc4ccc(Cl)cc4)nnc3[nH]c2=O)cc1
InChIInChI=1S/C19H15ClN6O3S/c1-29-14-8-2-11(3-9-14)16-17(28)22-18-23-24-19(26(18)25-16)30-10-15(27)21-13-6-4-12(20)5-7-13/h2-9H,10H2,1H3,(H,21,27)(H,22,23,28)
InChIKeyGQSFATPJVIXCDR-UHFFFAOYSA-N
XLogP2.87
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.89
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 986886
N-(2-methylphenyl)-2-[[6-(4-methylphenyl)-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide
CID 135680500
2-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 4673840
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
N-(4-fluorophenyl)-2-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135889610
2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2193534
N-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]acetamide
CID 3223840
N-(4-methoxyphenyl)-2-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)sulfanyl]acetamide
CID 18576915
2-[[5-(4-chlorophenyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 126101050
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
6-(4-chlorophenyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 135853261

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2nn3c(SCC(=O)Nc4ccc(Cl)cc4)nnc3[nH]c2=O)cc1.
What is the InChIKey of 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?
The InChIKey is GQSFATPJVIXCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN6O3S/c1-29-14-8-2-11(3-9-14)16-17(28)22-18-23-24-19(26(18)25-16)30-10-15(27)21-13-6-4-12(20)5-7-13/h2-9H,10H2,1H3,(H,21,27)(H,22,23,28).
What are the key properties of 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?
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 has a molecular weight of 442.89 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135870196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).