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

C22H21N5O3S — CID 50806257

IUPACN-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nnc3c(=O)n(-c4cccc(OC)c4)ccn23)cc1
InChIInChI=1S/C22H21N5O3S/c1-3-15-7-9-16(10-8-15)23-19(28)14-31-22-25-24-20-21(29)26(11-12-27(20)22)17-5-4-6-18(13-17)30-2/h4-13H,3,14H2,1-2H3,(H,23,28)
InChIKeyOFVGGRZLCVUYGQ-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.18
Rot. Bonds7

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

N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide (PubChem CID 50806257) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
PubChem CID50806257
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC NameN-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nnc3c(=O)n(-c4cccc(OC)c4)ccn23)cc1
InChIInChI=1S/C22H21N5O3S/c1-3-15-7-9-16(10-8-15)23-19(28)14-31-22-25-24-20-21(29)26(11-12-27(20)22)17-5-4-6-18(13-17)30-2/h4-13H,3,14H2,1-2H3,(H,23,28)
InChIKeyOFVGGRZLCVUYGQ-UHFFFAOYSA-N
XLogP3.18
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 50806454
N-[(4-methoxyphenyl)methyl]-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50806288
N-(4-acetylphenyl)-2-[[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50804625
7-(3-fluorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804748
(2R)-N-(4-methoxyphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]propanamide
CID 94083174
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
N-(4-ethylphenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883520
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50806274
3-ethylsulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 163355191
(3R)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(4-methoxyphenyl)-3-methylbutanamide
CID 94079630
3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804774
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 1005559

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide (CID 50806257) is N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide is CCc1ccc(NC(=O)CSc2nnc3c(=O)n(-c4cccc(OC)c4)ccn23)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide?
The InChIKey is OFVGGRZLCVUYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-3-15-7-9-16(10-8-15)23-19(28)14-31-22-25-24-20-21(29)26(11-12-27(20)22)17-5-4-6-18(13-17)30-2/h4-13H,3,14H2,1-2H3,(H,23,28).
What are the key properties of N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide?
N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide has a molecular weight of 435.51 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 50806257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).