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

C15H13N5OS — CID 95919630

IUPAC2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetonitrile
SMILESCc1ccc(Sc2nccn3c(=O)n(CC#N)nc23)c(C)c1
InChIInChI=1S/C15H13N5OS/c1-10-3-4-12(11(2)9-10)22-14-13-18-20(7-5-16)15(21)19(13)8-6-17-14/h3-4,6,8-9H,7H2,1-2H3
InChIKeyGDBKWHRDDFCJFX-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.18
Rot. Bonds3

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

2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetonitrile (PubChem CID 95919630) has the molecular formula C15H13N5OS and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetonitrile
PubChem CID95919630
Molecular FormulaC15H13N5OS
Molecular Weight311.37 g/mol
Exact Mass311.08
IUPAC Name2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetonitrile
SMILESCc1ccc(Sc2nccn3c(=O)n(CC#N)nc23)c(C)c1
InChIInChI=1S/C15H13N5OS/c1-10-3-4-12(11(2)9-10)22-14-13-18-20(7-5-16)15(21)19(13)8-6-17-14/h3-4,6,8-9H,7H2,1-2H3
InChIKeyGDBKWHRDDFCJFX-UHFFFAOYSA-N
XLogP2.18
TPSA75.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetonitrile?
The IUPAC name of 2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetonitrile (CID 95919630) is 2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetonitrile?
The canonical SMILES for 2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetonitrile is Cc1ccc(Sc2nccn3c(=O)n(CC#N)nc23)c(C)c1.
What is the InChIKey of 2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetonitrile?
The InChIKey is GDBKWHRDDFCJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5OS/c1-10-3-4-12(11(2)9-10)22-14-13-18-20(7-5-16)15(21)19(13)8-6-17-14/h3-4,6,8-9H,7H2,1-2H3.
What are the key properties of 2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetonitrile?
2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetonitrile has a molecular weight of 311.37 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetonitrile is sourced from PubChem (CID 95919630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).