N-(2-ethylphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide

C21H19N5O2S — CID 50804948

IUPACN-(2-ethylphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide
SMILESCCc1ccccc1NC(=O)CSc1nnc2c(=O)n(-c3ccccc3)ccn12
InChIInChI=1S/C21H19N5O2S/c1-2-15-8-6-7-11-17(15)22-18(27)14-29-21-24-23-19-20(28)25(12-13-26(19)21)16-9-4-3-5-10-16/h3-13H,2,14H2,1H3,(H,22,27)
InChIKeyAMDSNHXXUGYHCR-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.17
Rot. Bonds6

About N-(2-ethylphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide

N-(2-ethylphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide (PubChem CID 50804948) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide
PubChem CID50804948
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC NameN-(2-ethylphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide
SMILESCCc1ccccc1NC(=O)CSc1nnc2c(=O)n(-c3ccccc3)ccn12
InChIInChI=1S/C21H19N5O2S/c1-2-15-8-6-7-11-17(15)22-18(27)14-29-21-24-23-19-20(28)25(12-13-26(19)21)16-9-4-3-5-10-16/h3-13H,2,14H2,1H3,(H,22,27)
InChIKeyAMDSNHXXUGYHCR-UHFFFAOYSA-N
XLogP3.17
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-ethylphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide (CID 50804948) is N-(2-ethylphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide is CCc1ccccc1NC(=O)CSc1nnc2c(=O)n(-c3ccccc3)ccn12.
What is the InChIKey of N-(2-ethylphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide?
The InChIKey is AMDSNHXXUGYHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-2-15-8-6-7-11-17(15)22-18(27)14-29-21-24-23-19-20(28)25(12-13-26(19)21)16-9-4-3-5-10-16/h3-13H,2,14H2,1H3,(H,22,27).
What are the key properties of N-(2-ethylphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide?
N-(2-ethylphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide has a molecular weight of 405.48 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 50804948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).