(2S)-N-(3,4-dimethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H22N4O3S — CID 8554250

IUPAC(2S)-N-(3,4-dimethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)Sc2n[nH]c(-c3ccc(C)cc3)n2)cc1OC
InChIInChI=1S/C20H22N4O3S/c1-12-5-7-14(8-6-12)18-22-20(24-23-18)28-13(2)19(25)21-15-9-10-16(26-3)17(11-15)27-4/h5-11,13H,1-4H3,(H,21,25)(H,22,23,24)/t13-/m0/s1
InChIKeyCNWZCCXLNIWRSW-ZDUSSCGKSA-N
MW398.49 g/mol
LogP3.92
Rot. Bonds7

About (2S)-N-(3,4-dimethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(3,4-dimethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 8554250) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is (2S)-N-(3,4-dimethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3,4-dimethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID8554250
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name(2S)-N-(3,4-dimethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)Sc2n[nH]c(-c3ccc(C)cc3)n2)cc1OC
InChIInChI=1S/C20H22N4O3S/c1-12-5-7-14(8-6-12)18-22-20(24-23-18)28-13(2)19(25)21-15-9-10-16(26-3)17(11-15)27-4/h5-11,13H,1-4H3,(H,21,25)(H,22,23,24)/t13-/m0/s1
InChIKeyCNWZCCXLNIWRSW-ZDUSSCGKSA-N
XLogP3.92
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554371
(2S)-N-(3,4-difluorophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554215
(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 8740282
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 18289460
N-(4-ethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78722585
(2R)-N-(3-cyanophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7818172
(2S)-N-(2,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8553850
(2S)-N-(3,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 8943365
(2S)-N-carbamoyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7818255
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554589
2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 3125720
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738901

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,4-dimethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(3,4-dimethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 8554250) is (2S)-N-(3,4-dimethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(3,4-dimethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(3,4-dimethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(NC(=O)[C@H](C)Sc2n[nH]c(-c3ccc(C)cc3)n2)cc1OC.
What is the InChIKey of (2S)-N-(3,4-dimethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is CNWZCCXLNIWRSW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-12-5-7-14(8-6-12)18-22-20(24-23-18)28-13(2)19(25)21-15-9-10-16(26-3)17(11-15)27-4/h5-11,13H,1-4H3,(H,21,25)(H,22,23,24)/t13-/m0/s1.
What are the key properties of (2S)-N-(3,4-dimethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(3,4-dimethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 398.49 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,4-dimethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 8554250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).