4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(thiophen-2-ylmethyl)butanamide

C23H25N5O3S — CID 50795913

IUPAC4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(thiophen-2-ylmethyl)butanamide
SMILESCCOc1ccc(-n2ccn3c(CC(C)CC(=O)NCc4cccs4)nnc3c2=O)cc1
InChIInChI=1S/C23H25N5O3S/c1-3-31-18-8-6-17(7-9-18)27-10-11-28-20(25-26-22(28)23(27)30)13-16(2)14-21(29)24-15-19-5-4-12-32-19/h4-12,16H,3,13-15H2,1-2H3,(H,24,29)
InChIKeyHGVIYGCDSDOUGA-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.23
Rot. Bonds9

About 4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(thiophen-2-ylmethyl)butanamide

4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(thiophen-2-ylmethyl)butanamide (PubChem CID 50795913) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(thiophen-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(thiophen-2-ylmethyl)butanamide
PubChem CID50795913
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(thiophen-2-ylmethyl)butanamide
SMILESCCOc1ccc(-n2ccn3c(CC(C)CC(=O)NCc4cccs4)nnc3c2=O)cc1
InChIInChI=1S/C23H25N5O3S/c1-3-31-18-8-6-17(7-9-18)27-10-11-28-20(25-26-22(28)23(27)30)13-16(2)14-21(29)24-15-19-5-4-12-32-19/h4-12,16H,3,13-15H2,1-2H3,(H,24,29)
InChIKeyHGVIYGCDSDOUGA-UHFFFAOYSA-N
XLogP3.23
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3S)-N-[(2-chlorophenyl)methyl]-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide
CID 42585369
(3S)-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(2-phenylethyl)butanamide
CID 94079693
(3R)-N-benzyl-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide
CID 94079610
N-[(3,4-dimethoxyphenyl)methyl]-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide
CID 50795893
2-(4-ethoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 17172905
(3R)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-propan-2-ylbutanamide
CID 94079642
(2R)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 94083148
(2S)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 94083147
2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 1172293
N-[(4-methoxyphenyl)methyl]-3-[7-(4-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide
CID 20949152
2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50806383
2-[5-(4-ethoxyphenyl)tetrazol-2-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 649183

Frequently Asked Questions

What is the IUPAC name of 4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(thiophen-2-ylmethyl)butanamide?
The IUPAC name of 4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(thiophen-2-ylmethyl)butanamide (CID 50795913) is 4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(thiophen-2-ylmethyl)butanamide.
What is the SMILES notation for 4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(thiophen-2-ylmethyl)butanamide?
The canonical SMILES for 4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(thiophen-2-ylmethyl)butanamide is CCOc1ccc(-n2ccn3c(CC(C)CC(=O)NCc4cccs4)nnc3c2=O)cc1.
What is the InChIKey of 4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(thiophen-2-ylmethyl)butanamide?
The InChIKey is HGVIYGCDSDOUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-3-31-18-8-6-17(7-9-18)27-10-11-28-20(25-26-22(28)23(27)30)13-16(2)14-21(29)24-15-19-5-4-12-32-19/h4-12,16H,3,13-15H2,1-2H3,(H,24,29).
What are the key properties of 4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(thiophen-2-ylmethyl)butanamide?
4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(thiophen-2-ylmethyl)butanamide has a molecular weight of 451.55 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(thiophen-2-ylmethyl)butanamide is sourced from PubChem (CID 50795913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).