N-(2,4-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide

C14H14N6O2S — CID 135680640

IUPACN-(2,4-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc3[nH]c(=O)cnn23)c(C)c1
InChIInChI=1S/C14H14N6O2S/c1-8-3-4-10(9(2)5-8)16-12(22)7-23-14-19-18-13-17-11(21)6-15-20(13)14/h3-6H,7H2,1-2H3,(H,16,22)(H,17,18,21)
InChIKeyICHUSQJQCXRFAJ-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.16
Rot. Bonds4

About N-(2,4-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide

N-(2,4-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide (PubChem CID 135680640) has the molecular formula C14H14N6O2S and a molecular weight of 330.37 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide
PubChem CID135680640
Molecular FormulaC14H14N6O2S
Molecular Weight330.37 g/mol
Exact Mass330.09
IUPAC NameN-(2,4-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc3[nH]c(=O)cnn23)c(C)c1
InChIInChI=1S/C14H14N6O2S/c1-8-3-4-10(9(2)5-8)16-12(22)7-23-14-19-18-13-17-11(21)6-15-20(13)14/h3-6H,7H2,1-2H3,(H,16,22)(H,17,18,21)
InChIKeyICHUSQJQCXRFAJ-UHFFFAOYSA-N
XLogP1.16
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,4-dimethylphenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135954256
N-(2,4-dimethylphenyl)-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 136637087
N-(5-chloro-2-methoxyphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide
CID 135680647
3-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 135680606
N-(3-chloro-4-methoxyphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide
CID 135680650
N-(2,4-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135399216
N-(2,4-dimethylphenyl)-2-[(5-methyl-2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetamide
CID 30595610
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-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 40655882
N-(2,4-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4079533
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 724543
2-[[5-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 5124641

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide (CID 135680640) is N-(2,4-dimethylphenyl)-2-[(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-(2,4-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nnc3[nH]c(=O)cnn23)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide?
The InChIKey is ICHUSQJQCXRFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O2S/c1-8-3-4-10(9(2)5-8)16-12(22)7-23-14-19-18-13-17-11(21)6-15-20(13)14/h3-6H,7H2,1-2H3,(H,16,22)(H,17,18,21).
What are the key properties of N-(2,4-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide?
N-(2,4-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide has a molecular weight of 330.37 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135680640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).