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

C22H21N5O4S — CID 94083174

IUPAC(2R)-N-(4-methoxyphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)[C@@H](C)Sc2nnc3c(=O)n(-c4cccc(OC)c4)ccn23)cc1
InChIInChI=1S/C22H21N5O4S/c1-14(20(28)23-15-7-9-17(30-2)10-8-15)32-22-25-24-19-21(29)26(11-12-27(19)22)16-5-4-6-18(13-16)31-3/h4-14H,1-3H3,(H,23,28)/t14-/m1/s1
InChIKeyYZXRFPZDQLXAAK-CQSZACIVSA-N
MW451.51 g/mol
LogP3.02
Rot. Bonds7

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

(2R)-N-(4-methoxyphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]propanamide (PubChem CID 94083174) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is (2R)-N-(4-methoxyphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(4-methoxyphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]propanamide
PubChem CID94083174
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC Name(2R)-N-(4-methoxyphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)[C@@H](C)Sc2nnc3c(=O)n(-c4cccc(OC)c4)ccn23)cc1
InChIInChI=1S/C22H21N5O4S/c1-14(20(28)23-15-7-9-17(30-2)10-8-15)32-22-25-24-19-21(29)26(11-12-27(19)22)16-5-4-6-18(13-16)31-3/h4-14H,1-3H3,(H,23,28)/t14-/m1/s1
InChIKeyYZXRFPZDQLXAAK-CQSZACIVSA-N
XLogP3.02
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R)-N-(4-methoxyphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]propanamide with MolForge

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Related Compounds

N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50806257
(2S)-N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7902232
(2S)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7902224
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
N-[(4-methoxyphenyl)methyl]-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50806288
(2R)-N-(2,4-dimethoxyphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]butanamide
CID 94083129
2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 43024266
(2R)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2595640
(3R)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(4-methoxyphenyl)-3-methylbutanamide
CID 94079630
(2S)-N-(4-methoxyphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464587
(2R)-N-(4-methoxyphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464589
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-phenylpropanamide
CID 46812280

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-methoxyphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(4-methoxyphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]propanamide (CID 94083174) is (2R)-N-(4-methoxyphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(4-methoxyphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(4-methoxyphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]propanamide is COc1ccc(NC(=O)[C@@H](C)Sc2nnc3c(=O)n(-c4cccc(OC)c4)ccn23)cc1.
What is the InChIKey of (2R)-N-(4-methoxyphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]propanamide?
The InChIKey is YZXRFPZDQLXAAK-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-14(20(28)23-15-7-9-17(30-2)10-8-15)32-22-25-24-19-21(29)26(11-12-27(19)22)16-5-4-6-18(13-16)31-3/h4-14H,1-3H3,(H,23,28)/t14-/m1/s1.
What are the key properties of (2R)-N-(4-methoxyphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]propanamide?
(2R)-N-(4-methoxyphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]propanamide has a molecular weight of 451.51 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-methoxyphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 94083174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).