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

C19H16N4OS — CID 135436985

IUPAC3-[(3-methylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1cccc(CSc2nnc3[nH]c(=O)cc(-c4ccccc4)n23)c1
InChIInChI=1S/C19H16N4OS/c1-13-6-5-7-14(10-13)12-25-19-22-21-18-20-17(24)11-16(23(18)19)15-8-3-2-4-9-15/h2-11H,12H2,1H3,(H,20,21,24)
InChIKeyYBHQAMRHQWSBBT-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.69
Rot. Bonds4

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

3-[(3-methylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135436985) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(3-methylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135436985
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name3-[(3-methylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1cccc(CSc2nnc3[nH]c(=O)cc(-c4ccccc4)n23)c1
InChIInChI=1S/C19H16N4OS/c1-13-6-5-7-14(10-13)12-25-19-22-21-18-20-17(24)11-16(23(18)19)15-8-3-2-4-9-15/h2-11H,12H2,1H3,(H,20,21,24)
InChIKeyYBHQAMRHQWSBBT-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

3-[(3-nitrobenzyl)thio]-5-phenyl[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 86261882
5-methyl-3-((4-(trifluoromethyl)benzyl)thio)-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436966
N-(2,5-Dimethylphenyl)-2-({7-oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)acetamide
CID 135436979
N-(4-Ethylphenyl)-2-({7-oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)acetamide
CID 135436980
N-methyl-2-((7-oxo-5-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)-N-phenylacetamide
CID 135436988
3-((3-fluorobenzyl)thio)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436960
3-((4-fluorobenzyl)thio)-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436961
5-methyl-3-((2-methylbenzyl)thio)-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436962
3-(benzylthio)-5-phenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436983
3-{[(4-Bromophenyl)methyl]sulfanyl}-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-7-one
CID 135436996
3-[(4-chlorobenzyl)thio]-5-phenyl[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436997
3-[(2-chlorobenzyl)thio]-5-phenyl[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135436999

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 3-[(3-methylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135436985) is 3-[(3-methylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 3-[(3-methylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 3-[(3-methylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is Cc1cccc(CSc2nnc3[nH]c(=O)cc(-c4ccccc4)n23)c1.
What is the InChIKey of 3-[(3-methylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is YBHQAMRHQWSBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS/c1-13-6-5-7-14(10-13)12-25-19-22-21-18-20-17(24)11-16(23(18)19)15-8-3-2-4-9-15/h2-11H,12H2,1H3,(H,20,21,24).
What are the key properties of 3-[(3-methylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
3-[(3-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-[(3-methylphenyl)methylsulfanyl]-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135436985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).