7-(3,4-dimethylphenyl)-3-prop-2-ynylsulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C16H14N4OS — CID 163358424

IUPAC7-(3,4-dimethylphenyl)-3-prop-2-ynylsulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC#CCSc1nnc2c(=O)n(-c3ccc(C)c(C)c3)ccn12
InChIInChI=1S/C16H14N4OS/c1-4-9-22-16-18-17-14-15(21)19(7-8-20(14)16)13-6-5-11(2)12(3)10-13/h1,5-8,10H,9H2,2-3H3
InChIKeyKPRULBVVSHODRI-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.22
Rot. Bonds3

About 7-(3,4-dimethylphenyl)-3-prop-2-ynylsulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one

7-(3,4-dimethylphenyl)-3-prop-2-ynylsulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 163358424) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 7-(3,4-dimethylphenyl)-3-prop-2-ynylsulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-(3,4-dimethylphenyl)-3-prop-2-ynylsulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID163358424
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name7-(3,4-dimethylphenyl)-3-prop-2-ynylsulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC#CCSc1nnc2c(=O)n(-c3ccc(C)c(C)c3)ccn12
InChIInChI=1S/C16H14N4OS/c1-4-9-22-16-18-17-14-15(21)19(7-8-20(14)16)13-6-5-11(2)12(3)10-13/h1,5-8,10H,9H2,2-3H3
InChIKeyKPRULBVVSHODRI-UHFFFAOYSA-N
XLogP2.22
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-(3,4-dimethylphenyl)-3-prop-2-ynylsulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one with MolForge

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Related Compounds

7-(3-fluorophenyl)-3-prop-2-ynylsulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 163355243
3-[(4-chlorophenyl)methylsulfanyl]-7-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806224
2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 50806394
7-(3,4-dimethylphenyl)-3-[(4-ethenylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806282
2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 50806503
7-(3,4-dimethylphenyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806478
7-(3,4-dimethylphenyl)-3-propyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 163358400
2-[[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetonitrile
CID 165434291
(2S)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide
CID 95054308
7-(4-bromophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806324
7-(4-bromophenyl)-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806268
3-ethylsulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 163355191

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethylphenyl)-3-prop-2-ynylsulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-(3,4-dimethylphenyl)-3-prop-2-ynylsulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 163358424) is 7-(3,4-dimethylphenyl)-3-prop-2-ynylsulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-(3,4-dimethylphenyl)-3-prop-2-ynylsulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-(3,4-dimethylphenyl)-3-prop-2-ynylsulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one is C#CCSc1nnc2c(=O)n(-c3ccc(C)c(C)c3)ccn12.
What is the InChIKey of 7-(3,4-dimethylphenyl)-3-prop-2-ynylsulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is KPRULBVVSHODRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-4-9-22-16-18-17-14-15(21)19(7-8-20(14)16)13-6-5-11(2)12(3)10-13/h1,5-8,10H,9H2,2-3H3.
What are the key properties of 7-(3,4-dimethylphenyl)-3-prop-2-ynylsulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-(3,4-dimethylphenyl)-3-prop-2-ynylsulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 310.38 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethylphenyl)-3-prop-2-ynylsulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 163358424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).