2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

C17H19N5O2S — CID 135436954

IUPAC2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2nnc3[nH]c(=O)cc(C)n23)c(C)c1
InChIInChI=1S/C17H19N5O2S/c1-9-5-10(2)15(11(3)6-9)18-14(24)8-25-17-21-20-16-19-13(23)7-12(4)22(16)17/h5-7H,8H2,1-4H3,(H,18,24)(H,19,20,23)
InChIKeyVRCVWBLBRDUFTN-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.38
Rot. Bonds4

About 2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 135436954) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID135436954
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2nnc3[nH]c(=O)cc(C)n23)c(C)c1
InChIInChI=1S/C17H19N5O2S/c1-9-5-10(2)15(11(3)6-9)18-14(24)8-25-17-21-20-16-19-13(23)7-12(4)22(16)17/h5-7H,8H2,1-4H3,(H,18,24)(H,19,20,23)
InChIKeyVRCVWBLBRDUFTN-UHFFFAOYSA-N
XLogP2.38
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (CID 135436954) is 2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CSc2nnc3[nH]c(=O)cc(C)n23)c(C)c1.
What is the InChIKey of 2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is VRCVWBLBRDUFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-9-5-10(2)15(11(3)6-9)18-14(24)8-25-17-21-20-16-19-13(23)7-12(4)22(16)17/h5-7H,8H2,1-4H3,(H,18,24)(H,19,20,23).
What are the key properties of 2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 357.44 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 135436954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).