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

C22H16N4OS — CID 135986180

IUPAC3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccccc2)n2c(SCc3cccc4ccccc34)nnc2[nH]1
InChIInChI=1S/C22H16N4OS/c27-20-13-19(16-8-2-1-3-9-16)26-21(23-20)24-25-22(26)28-14-17-11-6-10-15-7-4-5-12-18(15)17/h1-13H,14H2,(H,23,24,27)
InChIKeyMWWZLQLWOOSHLU-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.53
Rot. Bonds4

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

3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135986180) has the molecular formula C22H16N4OS and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135986180
Molecular FormulaC22H16N4OS
Molecular Weight384.46 g/mol
Exact Mass384.10
IUPAC Name3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccccc2)n2c(SCc3cccc4ccccc34)nnc2[nH]1
InChIInChI=1S/C22H16N4OS/c27-20-13-19(16-8-2-1-3-9-16)26-21(23-20)24-25-22(26)28-14-17-11-6-10-15-7-4-5-12-18(15)17/h1-13H,14H2,(H,23,24,27)
InChIKeyMWWZLQLWOOSHLU-UHFFFAOYSA-N
XLogP4.53
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135732004
N-(4-chlorophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135986186
N-(4-bromophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135870187
3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135816938
N-(5-methyl-1,2-oxazol-3-yl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135954304
3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135882545
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
3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-4-propyl-1,2,4-triazole
CID 126103612
3-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3838840
3-(naphthalen-1-ylmethylsulfanyl)-4H-1,2,4-triazin-5-one
CID 135764102
4-(methoxymethyl)-2-(naphthalen-1-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 136684286
4-[4-(4-fluorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 3943421

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135986180) is 3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is O=c1cc(-c2ccccc2)n2c(SCc3cccc4ccccc34)nnc2[nH]1.
What is the InChIKey of 3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is MWWZLQLWOOSHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4OS/c27-20-13-19(16-8-2-1-3-9-16)26-21(23-20)24-25-22(26)28-14-17-11-6-10-15-7-4-5-12-18(15)17/h1-13H,14H2,(H,23,24,27).
What are the key properties of 3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 384.46 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135986180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).