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

C25H27N5O4S — CID 50806585

IUPACN-(2,5-dimethoxyphenyl)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide
SMILESCCC(Sc1nnc2c(=O)n(-c3ccc(C)c(C)c3)ccn12)C(=O)Nc1cc(OC)ccc1OC
InChIInChI=1S/C25H27N5O4S/c1-6-21(23(31)26-19-14-18(33-4)9-10-20(19)34-5)35-25-28-27-22-24(32)29(11-12-30(22)25)17-8-7-15(2)16(3)13-17/h7-14,21H,6H2,1-5H3,(H,26,31)
InChIKeyARSNOPKFHRFKNR-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.02
Rot. Bonds8

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

N-(2,5-dimethoxyphenyl)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide (PubChem CID 50806585) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide
PubChem CID50806585
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC NameN-(2,5-dimethoxyphenyl)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide
SMILESCCC(Sc1nnc2c(=O)n(-c3ccc(C)c(C)c3)ccn12)C(=O)Nc1cc(OC)ccc1OC
InChIInChI=1S/C25H27N5O4S/c1-6-21(23(31)26-19-14-18(33-4)9-10-20(19)34-5)35-25-28-27-22-24(32)29(11-12-30(22)25)17-8-7-15(2)16(3)13-17/h7-14,21H,6H2,1-5H3,(H,26,31)
InChIKeyARSNOPKFHRFKNR-UHFFFAOYSA-N
XLogP4.02
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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
(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
(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
N-(2,6-dimethylphenyl)-2-[[7-(2-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide
CID 50804659
3-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 95054276
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-(4-methoxyphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]propanamide
CID 94083174
2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 50806394
(2R)-N-(2,5-dimethoxyphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 92881820
(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

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide?
The IUPAC name of 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) is N-(2,5-dimethoxyphenyl)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide is CCC(Sc1nnc2c(=O)n(-c3ccc(C)c(C)c3)ccn12)C(=O)Nc1cc(OC)ccc1OC.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide?
The InChIKey is ARSNOPKFHRFKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-6-21(23(31)26-19-14-18(33-4)9-10-20(19)34-5)35-25-28-27-22-24(32)29(11-12-30(22)25)17-8-7-15(2)16(3)13-17/h7-14,21H,6H2,1-5H3,(H,26,31).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide?
N-(2,5-dimethoxyphenyl)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide has a molecular weight of 493.59 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 50806585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).