N-(2,6-dimethylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide

C24H25N5O3S — CID 50804659

IUPACN-(2,6-dimethylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide
SMILESCCC(Sc1nnc2c(=O)n(-c3ccccc3OC)ccn12)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C24H25N5O3S/c1-5-19(22(30)25-20-15(2)9-8-10-16(20)3)33-24-27-26-21-23(31)28(13-14-29(21)24)17-11-6-7-12-18(17)32-4/h6-14,19H,5H2,1-4H3,(H,25,30)
InChIKeyBOQVGAUUOHOOTC-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.02
Rot. Bonds7

About N-(2,6-dimethylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide

N-(2,6-dimethylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide (PubChem CID 50804659) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide
PubChem CID50804659
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC NameN-(2,6-dimethylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide
SMILESCCC(Sc1nnc2c(=O)n(-c3ccccc3OC)ccn12)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C24H25N5O3S/c1-5-19(22(30)25-20-15(2)9-8-10-16(20)3)33-24-27-26-21-23(31)28(13-14-29(21)24)17-11-6-7-12-18(17)32-4/h6-14,19H,5H2,1-4H3,(H,25,30)
InChIKeyBOQVGAUUOHOOTC-UHFFFAOYSA-N
XLogP4.02
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(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
(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)-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-(2,6-dimethylphenyl)-2-[4-(2-methoxyphenyl)-2,3-dioxopyrazin-1-yl]acetamide
CID 50928796
N-[(4-methoxyphenyl)methyl]-2-[[7-(2-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50804904
7-(2-methoxyphenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804885
(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]-N-(4-propan-2-ylphenyl)butanamide
CID 50806358
N-(2,6-dimethylphenyl)-2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43015367
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804929

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide (CID 50804659) is N-(2,6-dimethylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide is CCC(Sc1nnc2c(=O)n(-c3ccccc3OC)ccn12)C(=O)Nc1c(C)cccc1C.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide?
The InChIKey is BOQVGAUUOHOOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-5-19(22(30)25-20-15(2)9-8-10-16(20)3)33-24-27-26-21-23(31)28(13-14-29(21)24)17-11-6-7-12-18(17)32-4/h6-14,19H,5H2,1-4H3,(H,25,30).
What are the key properties of N-(2,6-dimethylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide?
N-(2,6-dimethylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide has a molecular weight of 463.56 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 50804659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).