2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)butanamide

C26H29N5O3S — CID 50806358

IUPAC2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)butanamide
SMILESCCOc1ccc(-n2ccn3c(SC(CC)C(=O)Nc4ccc(C(C)C)cc4)nnc3c2=O)cc1
InChIInChI=1S/C26H29N5O3S/c1-5-22(24(32)27-19-9-7-18(8-10-19)17(3)4)35-26-29-28-23-25(33)30(15-16-31(23)26)20-11-13-21(14-12-20)34-6-2/h7-17,22H,5-6H2,1-4H3,(H,27,32)
InChIKeyIVHLYELBJVMFQJ-UHFFFAOYSA-N
MW491.62 g/mol
LogP4.91
Rot. Bonds9

About 2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)butanamide

2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)butanamide (PubChem CID 50806358) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)butanamide.

Molecular Properties

Compound Name2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)butanamide
PubChem CID50806358
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Name2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)butanamide
SMILESCCOc1ccc(-n2ccn3c(SC(CC)C(=O)Nc4ccc(C(C)C)cc4)nnc3c2=O)cc1
InChIInChI=1S/C26H29N5O3S/c1-5-22(24(32)27-19-9-7-18(8-10-19)17(3)4)35-26-29-28-23-25(33)30(15-16-31(23)26)20-11-13-21(14-12-20)34-6-2/h7-17,22H,5-6H2,1-4H3,(H,27,32)
InChIKeyIVHLYELBJVMFQJ-UHFFFAOYSA-N
XLogP4.91
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide
CID 94083206
2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50806383
(2R)-N-(2,4-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]butanamide
CID 94083129
N-(2,5-dimethoxyphenyl)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide
CID 50806585
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
(2S)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide
CID 95054308
(2S)-N-(2,5-dimethylphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]butanamide
CID 95054288
N-(2,5-dimethylphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]butanamide
CID 50806194
7-(4-bromophenyl)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806240
(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-(4-ethoxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 21013068
N-(2,6-dimethylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide
CID 50804659

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)butanamide?
The IUPAC name of 2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)butanamide (CID 50806358) is 2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)butanamide.
What is the SMILES notation for 2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)butanamide?
The canonical SMILES for 2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)butanamide is CCOc1ccc(-n2ccn3c(SC(CC)C(=O)Nc4ccc(C(C)C)cc4)nnc3c2=O)cc1.
What is the InChIKey of 2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)butanamide?
The InChIKey is IVHLYELBJVMFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-5-22(24(32)27-19-9-7-18(8-10-19)17(3)4)35-26-29-28-23-25(33)30(15-16-31(23)26)20-11-13-21(14-12-20)34-6-2/h7-17,22H,5-6H2,1-4H3,(H,27,32).
What are the key properties of 2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)butanamide?
2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)butanamide has a molecular weight of 491.62 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)butanamide is sourced from PubChem (CID 50806358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).