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

C15H15N5O2S — CID 135731959

IUPACN-(2,3-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2nnc3[nH]c(=O)ccn23)c1C
InChIInChI=1S/C15H15N5O2S/c1-9-4-3-5-11(10(9)2)16-13(22)8-23-15-19-18-14-17-12(21)6-7-20(14)15/h3-7H,8H2,1-2H3,(H,16,22)(H,17,18,21)
InChIKeyHKRSVOUUYIBKJK-UHFFFAOYSA-N
MW329.39 g/mol
LogP1.77
Rot. Bonds4

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

N-(2,3-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 135731959) has the molecular formula C15H15N5O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
PubChem CID135731959
Molecular FormulaC15H15N5O2S
Molecular Weight329.39 g/mol
Exact Mass329.09
IUPAC NameN-(2,3-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSc2nnc3[nH]c(=O)ccn23)c1C
InChIInChI=1S/C15H15N5O2S/c1-9-4-3-5-11(10(9)2)16-13(22)8-23-15-19-18-14-17-12(21)6-7-20(14)15/h3-7H,8H2,1-2H3,(H,16,22)(H,17,18,21)
InChIKeyHKRSVOUUYIBKJK-UHFFFAOYSA-N
XLogP1.77
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-fluorophenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135731963
ethyl 2-[[2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 135731968
N-(2,3-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 86790583
N-(2,3-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3518709
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 40585673
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 7728786
N-[(2-chlorophenyl)methyl]-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135731991
N-(2,3-dimethylphenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995094
N-(2,3-dimethylphenyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 3253704
2-[(5-cyclopentyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 17268105
N-(2,3-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26538361
N-(2,3-dimethylphenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
CID 4068687

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 135731959) is N-(2,3-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is Cc1cccc(NC(=O)CSc2nnc3[nH]c(=O)ccn23)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The InChIKey is HKRSVOUUYIBKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S/c1-9-4-3-5-11(10(9)2)16-13(22)8-23-15-19-18-14-17-12(21)6-7-20(14)15/h3-7H,8H2,1-2H3,(H,16,22)(H,17,18,21).
What are the key properties of N-(2,3-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
N-(2,3-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 329.39 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135731959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).