3-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C20H18N4OS — CID 135436986

IUPAC3-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1ccc(C)c(CSc2nnc3[nH]c(=O)cc(-c4ccccc4)n23)c1
InChIInChI=1S/C20H18N4OS/c1-13-8-9-14(2)16(10-13)12-26-20-23-22-19-21-18(25)11-17(24(19)20)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,21,22,25)
InChIKeySILYDQXQLYVKQL-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.99
Rot. Bonds4

About 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

3-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135436986) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135436986
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name3-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1ccc(C)c(CSc2nnc3[nH]c(=O)cc(-c4ccccc4)n23)c1
InChIInChI=1S/C20H18N4OS/c1-13-8-9-14(2)16(10-13)12-26-20-23-22-19-21-18(25)11-17(24(19)20)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,21,22,25)
InChIKeySILYDQXQLYVKQL-UHFFFAOYSA-N
XLogP3.99
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135436986) is 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is Cc1ccc(C)c(CSc2nnc3[nH]c(=O)cc(-c4ccccc4)n23)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is SILYDQXQLYVKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-13-8-9-14(2)16(10-13)12-26-20-23-22-19-21-18(25)11-17(24(19)20)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,21,22,25).
What are the key properties of 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
3-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 362.46 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135436986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).