2-[[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetonitrile

C13H8ClN5OS — CID 165434291

IUPAC2-[[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc2c(=O)n(-c3ccc(Cl)cc3)ccn12
InChIInChI=1S/C13H8ClN5OS/c14-9-1-3-10(4-2-9)18-6-7-19-11(12(18)20)16-17-13(19)21-8-5-15/h1-4,6-7H,8H2
InChIKeyPKLIPGGPTHOHTK-UHFFFAOYSA-N
MW317.76 g/mol
LogP2.15
Rot. Bonds3

About 2-[[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetonitrile

2-[[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetonitrile (PubChem CID 165434291) has the molecular formula C13H8ClN5OS and a molecular weight of 317.76 g/mol. Its IUPAC name is 2-[[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetonitrile
PubChem CID165434291
Molecular FormulaC13H8ClN5OS
Molecular Weight317.76 g/mol
Exact Mass317.01
IUPAC Name2-[[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc2c(=O)n(-c3ccc(Cl)cc3)ccn12
InChIInChI=1S/C13H8ClN5OS/c14-9-1-3-10(4-2-9)18-6-7-19-11(12(18)20)16-17-13(19)21-8-5-15/h1-4,6-7H,8H2
InChIKeyPKLIPGGPTHOHTK-UHFFFAOYSA-N
XLogP2.15
TPSA75.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.76
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetonitrile with MolForge

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Related Compounds

7-(4-chlorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 165434009
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
7-(3,4-dimethylphenyl)-3-prop-2-ynylsulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 163358424
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 7170309
3-benzylsulfanyl-7-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806381
7-(3-fluorophenyl)-3-prop-2-ynylsulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 163355243
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 4017321
2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50806383
7-(4-bromophenyl)-3-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806324
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2109756
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 2-[[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetonitrile (CID 165434291) is 2-[[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetonitrile is N#CCSc1nnc2c(=O)n(-c3ccc(Cl)cc3)ccn12.
What is the InChIKey of 2-[[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetonitrile?
The InChIKey is PKLIPGGPTHOHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN5OS/c14-9-1-3-10(4-2-9)18-6-7-19-11(12(18)20)16-17-13(19)21-8-5-15/h1-4,6-7H,8H2.
What are the key properties of 2-[[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetonitrile?
2-[[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetonitrile has a molecular weight of 317.76 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(4-chlorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 165434291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).