3-(cyclopropylmethylsulfanyl)-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C15H13FN4OS — CID 155976972

IUPAC3-(cyclopropylmethylsulfanyl)-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=c1c2nnc(SCC3CC3)n2ccn1-c1cccc(F)c1
InChIInChI=1S/C15H13FN4OS/c16-11-2-1-3-12(8-11)19-6-7-20-13(14(19)21)17-18-15(20)22-9-10-4-5-10/h1-3,6-8,10H,4-5,9H2
InChIKeyVLZVWORQDJBZSO-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.52
Rot. Bonds4

About 3-(cyclopropylmethylsulfanyl)-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one

3-(cyclopropylmethylsulfanyl)-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 155976972) has the molecular formula C15H13FN4OS and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-(cyclopropylmethylsulfanyl)-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name3-(cyclopropylmethylsulfanyl)-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID155976972
Molecular FormulaC15H13FN4OS
Molecular Weight316.36 g/mol
Exact Mass316.08
IUPAC Name3-(cyclopropylmethylsulfanyl)-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=c1c2nnc(SCC3CC3)n2ccn1-c1cccc(F)c1
InChIInChI=1S/C15H13FN4OS/c16-11-2-1-3-12(8-11)19-6-7-20-13(14(19)21)17-18-15(20)22-9-10-4-5-10/h1-3,6-8,10H,4-5,9H2
InChIKeyVLZVWORQDJBZSO-UHFFFAOYSA-N
XLogP2.52
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethylsulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 163355191
7-(3-fluorophenyl)-3-prop-2-ynylsulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 163355243
7-(3-fluorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 163355218
3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804854
3-(cyclopropylmethylsulfanyl)-1-(3-fluorophenyl)pyrazin-2-one
CID 155976771
7-(4-chlorophenyl)-3-(cyclobutylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 165433960
7-(3-fluorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804748
N-(4-acetylphenyl)-2-[[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50804625
3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804774
N-(1,3-benzodioxol-5-yl)-2-[[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50804624
3-benzylsulfanyl-7-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806381
7-(3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806230

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethylsulfanyl)-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 3-(cyclopropylmethylsulfanyl)-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 155976972) is 3-(cyclopropylmethylsulfanyl)-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 3-(cyclopropylmethylsulfanyl)-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 3-(cyclopropylmethylsulfanyl)-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one is O=c1c2nnc(SCC3CC3)n2ccn1-c1cccc(F)c1.
What is the InChIKey of 3-(cyclopropylmethylsulfanyl)-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is VLZVWORQDJBZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4OS/c16-11-2-1-3-12(8-11)19-6-7-20-13(14(19)21)17-18-15(20)22-9-10-4-5-10/h1-3,6-8,10H,4-5,9H2.
What are the key properties of 3-(cyclopropylmethylsulfanyl)-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
3-(cyclopropylmethylsulfanyl)-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 316.36 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethylsulfanyl)-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 155976972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).