7-(4-chlorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C15H13ClN4OS — CID 165434009

IUPAC7-(4-chlorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC=C(C)CSc1nnc2c(=O)n(-c3ccc(Cl)cc3)ccn12
InChIInChI=1S/C15H13ClN4OS/c1-10(2)9-22-15-18-17-13-14(21)19(7-8-20(13)15)12-5-3-11(16)4-6-12/h3-8H,1,9H2,2H3
InChIKeyJZUUVYPKFHMTRF-UHFFFAOYSA-N
MW332.82 g/mol
LogP3.20
Rot. Bonds4

About 7-(4-chlorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one

7-(4-chlorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 165434009) has the molecular formula C15H13ClN4OS and a molecular weight of 332.82 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-(4-chlorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID165434009
Molecular FormulaC15H13ClN4OS
Molecular Weight332.82 g/mol
Exact Mass332.05
IUPAC Name7-(4-chlorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC=C(C)CSc1nnc2c(=O)n(-c3ccc(Cl)cc3)ccn12
InChIInChI=1S/C15H13ClN4OS/c1-10(2)9-22-15-18-17-13-14(21)19(7-8-20(13)15)12-5-3-11(16)4-6-12/h3-8H,1,9H2,2H3
InChIKeyJZUUVYPKFHMTRF-UHFFFAOYSA-N
XLogP3.20
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.82
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-(3-fluorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 163355218
2-[[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetonitrile
CID 165434291
7-(4-chlorophenyl)-3-(cyclobutylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 165433960
3-[(4-chlorophenyl)methylsulfanyl]-7-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806224
2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50806383
3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804973
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-benzylsulfanyl-7-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806381
7-(4-bromophenyl)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806240
1-(4-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)tetrazole
CID 47095766
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-(4-bromophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806324

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-(4-chlorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 165434009) is 7-(4-chlorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-(4-chlorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-(4-chlorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one is C=C(C)CSc1nnc2c(=O)n(-c3ccc(Cl)cc3)ccn12.
What is the InChIKey of 7-(4-chlorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is JZUUVYPKFHMTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4OS/c1-10(2)9-22-15-18-17-13-14(21)19(7-8-20(13)15)12-5-3-11(16)4-6-12/h3-8H,1,9H2,2H3.
What are the key properties of 7-(4-chlorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-(4-chlorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 332.82 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 165434009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).