5-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;7-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one

C30H28N8O4S2 — CID 135953240

IUPAC5-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;7-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one
SMILESCc1ccc(C(=O)CSc2n[nH]c3nc(C)cc(=O)n23)cc1.Cc1ccc(C(=O)CSc2nnc3[nH]c(=O)cc(C)n23)cc1
InChIInChI=1S/2C15H14N4O2S/c1-9-3-5-11(6-4-9)12(20)8-22-15-18-17-14-16-13(21)7-10(2)19(14)15;1-9-3-5-11(6-4-9)12(20)8-22-15-18-17-14-16-10(2)7-13(21)19(14)15/h3-7H,8H2,1-2H3,(H,16,17,21);3-7H,8H2,1-2H3,(H,16,17)
InChIKeyCFOMEJWPIVTNQK-UHFFFAOYSA-N
MW628.74 g/mol
LogP4.02
Rot. Bonds8

About 5-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;7-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one

5-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;7-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one (PubChem CID 135953240) has the molecular formula C30H28N8O4S2 and a molecular weight of 628.74 g/mol. Its IUPAC name is 5-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;7-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one.

Molecular Properties

Compound Name5-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;7-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one
PubChem CID135953240
Molecular FormulaC30H28N8O4S2
Molecular Weight628.74 g/mol
Exact Mass628.17
IUPAC Name5-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;7-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one
SMILESCc1ccc(C(=O)CSc2n[nH]c3nc(C)cc(=O)n23)cc1.Cc1ccc(C(=O)CSc2nnc3[nH]c(=O)cc(C)n23)cc1
InChIInChI=1S/2C15H14N4O2S/c1-9-3-5-11(6-4-9)12(20)8-22-15-18-17-14-16-13(21)7-10(2)19(14)15;1-9-3-5-11(6-4-9)12(20)8-22-15-18-17-14-16-10(2)7-13(21)19(14)15/h3-7H,8H2,1-2H3,(H,16,17,21);3-7H,8H2,1-2H3,(H,16,17)
InChIKeyCFOMEJWPIVTNQK-UHFFFAOYSA-N
XLogP4.02
TPSA160.24 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.74
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 5-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;7-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;7-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one?
The IUPAC name of 5-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;7-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one (CID 135953240) is 5-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;7-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one.
What is the SMILES notation for 5-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;7-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one?
The canonical SMILES for 5-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;7-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one is Cc1ccc(C(=O)CSc2n[nH]c3nc(C)cc(=O)n23)cc1.Cc1ccc(C(=O)CSc2nnc3[nH]c(=O)cc(C)n23)cc1.
What is the InChIKey of 5-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;7-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one?
The InChIKey is CFOMEJWPIVTNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H14N4O2S/c1-9-3-5-11(6-4-9)12(20)8-22-15-18-17-14-16-13(21)7-10(2)19(14)15;1-9-3-5-11(6-4-9)12(20)8-22-15-18-17-14-16-10(2)7-13(21)19(14)15/h3-7H,8H2,1-2H3,(H,16,17,21);3-7H,8H2,1-2H3,(H,16,17).
What are the key properties of 5-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;7-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one?
5-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;7-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one has a molecular weight of 628.74 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one;7-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-5-one is sourced from PubChem (CID 135953240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).