(2R)-N-(4-acetylphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C21H22N4O2S — CID 1164200

IUPAC(2R)-N-(4-acetylphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3cccc(C)c3)n2C)cc1
InChIInChI=1S/C21H22N4O2S/c1-13-6-5-7-17(12-13)19-23-24-21(25(19)4)28-15(3)20(27)22-18-10-8-16(9-11-18)14(2)26/h5-12,15H,1-4H3,(H,22,27)/t15-/m1/s1
InChIKeyHSUSOWWFQXCOGA-OAHLLOKOSA-N
MW394.50 g/mol
LogP4.11
Rot. Bonds6

About (2R)-N-(4-acetylphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-(4-acetylphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 1164200) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is (2R)-N-(4-acetylphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(4-acetylphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID1164200
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name(2R)-N-(4-acetylphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3cccc(C)c3)n2C)cc1
InChIInChI=1S/C21H22N4O2S/c1-13-6-5-7-17(12-13)19-23-24-21(25(19)4)28-15(3)20(27)22-18-10-8-16(9-11-18)14(2)26/h5-12,15H,1-4H3,(H,22,27)/t15-/m1/s1
InChIKeyHSUSOWWFQXCOGA-OAHLLOKOSA-N
XLogP4.11
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetylphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3167389
(2S)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 995937
N-(4-acetylphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3167976
(2S)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 2663382
N-(2,6-dimethylphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 86909527
(2R)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 1304361
2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
CID 78763143
2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 86915375
N-(4-ethoxyphenyl)-2-[[5-(3-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2923954
(2S)-N-(4-ethoxyphenyl)-2-[[5-(3-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1328956
2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 3138453
N-(4-acetylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 2941327

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-acetylphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(4-acetylphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 1164200) is (2R)-N-(4-acetylphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(4-acetylphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(4-acetylphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3cccc(C)c3)n2C)cc1.
What is the InChIKey of (2R)-N-(4-acetylphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is HSUSOWWFQXCOGA-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-13-6-5-7-17(12-13)19-23-24-21(25(19)4)28-15(3)20(27)22-18-10-8-16(9-11-18)14(2)26/h5-12,15H,1-4H3,(H,22,27)/t15-/m1/s1.
What are the key properties of (2R)-N-(4-acetylphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-(4-acetylphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 394.50 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-acetylphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 1164200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).