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

C24H25N5O2S — CID 95054308

IUPAC(2S)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide
SMILESCC[C@H](Sc1nnc2c(=O)n(-c3ccc(C)c(C)c3)ccn12)C(=O)Nc1ccccc1C
InChIInChI=1S/C24H25N5O2S/c1-5-20(22(30)25-19-9-7-6-8-16(19)3)32-24-27-26-21-23(31)28(12-13-29(21)24)18-11-10-15(2)17(4)14-18/h6-14,20H,5H2,1-4H3,(H,25,30)/t20-/m0/s1
InChIKeyDCTRKDOVNXMFIE-FQEVSTJZSA-N
MW447.56 g/mol
LogP4.31
Rot. Bonds6

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

(2S)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide (PubChem CID 95054308) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is (2S)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide
PubChem CID95054308
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name(2S)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide
SMILESCC[C@H](Sc1nnc2c(=O)n(-c3ccc(C)c(C)c3)ccn12)C(=O)Nc1ccccc1C
InChIInChI=1S/C24H25N5O2S/c1-5-20(22(30)25-19-9-7-6-8-16(19)3)32-24-27-26-21-23(31)28(12-13-29(21)24)18-11-10-15(2)17(4)14-18/h6-14,20H,5H2,1-4H3,(H,25,30)/t20-/m0/s1
InChIKeyDCTRKDOVNXMFIE-FQEVSTJZSA-N
XLogP4.31
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(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
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
(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-(2,6-dimethylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide
CID 50804659
(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
(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-[[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)butanamide
CID 50806358
7-(3,4-dimethylphenyl)-3-prop-2-ynylsulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 163358424
3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804644
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methylphenyl)butanamide
CID 23772262

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide?
The IUPAC name of (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) is (2S)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide.
What is the SMILES notation for (2S)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide?
The canonical SMILES for (2S)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide is CC[C@H](Sc1nnc2c(=O)n(-c3ccc(C)c(C)c3)ccn12)C(=O)Nc1ccccc1C.
What is the InChIKey of (2S)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide?
The InChIKey is DCTRKDOVNXMFIE-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-5-20(22(30)25-19-9-7-6-8-16(19)3)32-24-27-26-21-23(31)28(12-13-29(21)24)18-11-10-15(2)17(4)14-18/h6-14,20H,5H2,1-4H3,(H,25,30)/t20-/m0/s1.
What are the key properties of (2S)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide?
(2S)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide has a molecular weight of 447.56 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide is sourced from PubChem (CID 95054308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).