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

C19H16N4OS — CID 135436987

IUPAC3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1ccc(CSc2nnc3[nH]c(=O)cc(-c4ccccc4)n23)cc1
InChIInChI=1S/C19H16N4OS/c1-13-7-9-14(10-8-13)12-25-19-22-21-18-20-17(24)11-16(23(18)19)15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,20,21,24)
InChIKeyMUYSFFLMFFEDLE-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.69
Rot. Bonds4

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

3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135436987) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135436987
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1ccc(CSc2nnc3[nH]c(=O)cc(-c4ccccc4)n23)cc1
InChIInChI=1S/C19H16N4OS/c1-13-7-9-14(10-8-13)12-25-19-22-21-18-20-17(24)11-16(23(18)19)15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,20,21,24)
InChIKeyMUYSFFLMFFEDLE-UHFFFAOYSA-N
XLogP3.69
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 135460567
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CID 135436978
CID 135436979
CID 135436979
CID 135436980
CID 135436980
CID 135436988
CID 135436988
CID 135436992
CID 135436992
CID 135436960
CID 135436960
CID 3440597
CID 3440597
CID 5075064
CID 5075064
CID 135436961
CID 135436961

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135436987) is 3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is Cc1ccc(CSc2nnc3[nH]c(=O)cc(-c4ccccc4)n23)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is MUYSFFLMFFEDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS/c1-13-7-9-14(10-8-13)12-25-19-22-21-18-20-17(24)11-16(23(18)19)15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,20,21,24).
What are the key properties of 3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 348.43 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135436987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).