(2S)-N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide

C23H21F2N5O3S — CID 94083206

IUPAC(2S)-N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide
SMILESCCOc1ccc(-n2ccn3c(S[C@@H](CC)C(=O)Nc4cc(F)ccc4F)nnc3c2=O)cc1
InChIInChI=1S/C23H21F2N5O3S/c1-3-19(21(31)26-18-13-14(24)5-10-17(18)25)34-23-28-27-20-22(32)29(11-12-30(20)23)15-6-8-16(9-7-15)33-4-2/h5-13,19H,3-4H2,1-2H3,(H,26,31)/t19-/m0/s1
InChIKeyMKZVUZVNRNUVDI-IBGZPJMESA-N
MW485.52 g/mol
LogP4.07
Rot. Bonds8

About (2S)-N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide

(2S)-N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide (PubChem CID 94083206) has the molecular formula C23H21F2N5O3S and a molecular weight of 485.52 g/mol. Its IUPAC name is (2S)-N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound Name(2S)-N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide
PubChem CID94083206
Molecular FormulaC23H21F2N5O3S
Molecular Weight485.52 g/mol
Exact Mass485.13
IUPAC Name(2S)-N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide
SMILESCCOc1ccc(-n2ccn3c(S[C@@H](CC)C(=O)Nc4cc(F)ccc4F)nnc3c2=O)cc1
InChIInChI=1S/C23H21F2N5O3S/c1-3-19(21(31)26-18-13-14(24)5-10-17(18)25)34-23-28-27-20-22(32)29(11-12-30(20)23)15-6-8-16(9-7-15)33-4-2/h5-13,19H,3-4H2,1-2H3,(H,26,31)/t19-/m0/s1
InChIKeyMKZVUZVNRNUVDI-IBGZPJMESA-N
XLogP4.07
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide with MolForge

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Related Compounds

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
(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
(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
2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50806383
N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide
CID 75552224
3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804774
7-(4-bromophenyl)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806240
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
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 (2S)-N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide?
The IUPAC name of (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) is (2S)-N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide.
What is the SMILES notation for (2S)-N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide?
The canonical SMILES for (2S)-N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide is CCOc1ccc(-n2ccn3c(S[C@@H](CC)C(=O)Nc4cc(F)ccc4F)nnc3c2=O)cc1.
What is the InChIKey of (2S)-N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide?
The InChIKey is MKZVUZVNRNUVDI-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21F2N5O3S/c1-3-19(21(31)26-18-13-14(24)5-10-17(18)25)34-23-28-27-20-22(32)29(11-12-30(20)23)15-6-8-16(9-7-15)33-4-2/h5-13,19H,3-4H2,1-2H3,(H,26,31)/t19-/m0/s1.
What are the key properties of (2S)-N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide?
(2S)-N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide has a molecular weight of 485.52 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,5-difluorophenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 94083206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).