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

C19H23N5O4S — CID 135680570

IUPAC6-[(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
SMILESCOc1ccc(Cc2nn3c(SCC(=O)C(C)(C)C)nnc3[nH]c2=O)cc1OC
InChIInChI=1S/C19H23N5O4S/c1-19(2,3)15(25)10-29-18-22-21-17-20-16(26)12(23-24(17)18)8-11-6-7-13(27-4)14(9-11)28-5/h6-7,9H,8,10H2,1-5H3,(H,20,21,26)
InChIKeyQHWBVDAFCDWIFA-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.13
Rot. Bonds7

About 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

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 (PubChem CID 135680570) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID135680570
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC Name6-[(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
SMILESCOc1ccc(Cc2nn3c(SCC(=O)C(C)(C)C)nnc3[nH]c2=O)cc1OC
InChIInChI=1S/C19H23N5O4S/c1-19(2,3)15(25)10-29-18-22-21-17-20-16(26)12(23-24(17)18)8-11-6-7-13(27-4)14(9-11)28-5/h6-7,9H,8,10H2,1-5H3,(H,20,21,26)
InChIKeyQHWBVDAFCDWIFA-UHFFFAOYSA-N
XLogP2.13
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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
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
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
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
4-[3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-6-hydroxy-1H-pyridin-2-one
CID 16737620
1-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7895812
4-[(3,4-dimethoxyphenyl)methyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135492439
6-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-4-phenyl-1,2,4-triazin-5-one
CID 14042883
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135954271
1-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 2595136
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135732038
N-[4-[(E)-[[6-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl]acetamide
CID 135641152

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(Cc2nn3c(SCC(=O)C(C)(C)C)nnc3[nH]c2=O)cc1OC.
What is the InChIKey of 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?
The InChIKey is QHWBVDAFCDWIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-19(2,3)15(25)10-29-18-22-21-17-20-16(26)12(23-24(17)18)8-11-6-7-13(27-4)14(9-11)28-5/h6-7,9H,8,10H2,1-5H3,(H,20,21,26).
What are the key properties of 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?
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 has a molecular weight of 417.49 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135680570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).