3-(2-phenylethylsulfanyl)-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C16H18N4OS — CID 136637186

IUPAC3-(2-phenylethylsulfanyl)-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCC(C)c1cc(=O)[nH]c2nnc(SCCc3ccccc3)n12
InChIInChI=1S/C16H18N4OS/c1-11(2)13-10-14(21)17-15-18-19-16(20(13)15)22-9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,17,18,21)
InChIKeyYSSZKKNLHXKFIP-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.88
Rot. Bonds5

About 3-(2-phenylethylsulfanyl)-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

3-(2-phenylethylsulfanyl)-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 136637186) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-(2-phenylethylsulfanyl)-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(2-phenylethylsulfanyl)-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID136637186
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name3-(2-phenylethylsulfanyl)-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCC(C)c1cc(=O)[nH]c2nnc(SCCc3ccccc3)n12
InChIInChI=1S/C16H18N4OS/c1-11(2)13-10-14(21)17-15-18-19-16(20(13)15)22-9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,17,18,21)
InChIKeyYSSZKKNLHXKFIP-UHFFFAOYSA-N
XLogP2.88
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2-phenylethylsulfanyl)-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one with MolForge

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Related Compounds

N-benzyl-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 136637120
N-naphthalen-1-yl-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 136637081
N-[(4-fluorophenyl)methyl]-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 136637121
3-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 136637174
N-(2,4-dimethylphenyl)-2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 136637087
2-(2-phenylethylsulfanyl)-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one
CID 136687174
3-phenylsulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 167462228
5-propyl-3-(pyridin-3-ylmethylsulfanyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135732054
3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135986180
5-propyl-3-prop-2-ynylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135732017
3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135732004
5-ethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135938309

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethylsulfanyl)-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 3-(2-phenylethylsulfanyl)-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 136637186) is 3-(2-phenylethylsulfanyl)-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 3-(2-phenylethylsulfanyl)-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 3-(2-phenylethylsulfanyl)-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is CC(C)c1cc(=O)[nH]c2nnc(SCCc3ccccc3)n12.
What is the InChIKey of 3-(2-phenylethylsulfanyl)-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is YSSZKKNLHXKFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-11(2)13-10-14(21)17-15-18-19-16(20(13)15)22-9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,17,18,21).
What are the key properties of 3-(2-phenylethylsulfanyl)-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
3-(2-phenylethylsulfanyl)-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 314.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethylsulfanyl)-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 136637186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).