(2S)-N-(4-ethoxyphenyl)-2-[[5-(3-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C22H26N4O3S — CID 1328956

IUPAC(2S)-N-(4-ethoxyphenyl)-2-[[5-(3-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCOc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3cccc(OCC)c3)n2C)cc1
InChIInChI=1S/C22H26N4O3S/c1-5-28-18-12-10-17(11-13-18)23-21(27)15(3)30-22-25-24-20(26(22)4)16-8-7-9-19(14-16)29-6-2/h7-15H,5-6H2,1-4H3,(H,23,27)/t15-/m0/s1
InChIKeyMCCICACOCLDEFQ-HNNXBMFYSA-N
MW426.54 g/mol
LogP4.40
Rot. Bonds9

About (2S)-N-(4-ethoxyphenyl)-2-[[5-(3-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(4-ethoxyphenyl)-2-[[5-(3-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 1328956) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is (2S)-N-(4-ethoxyphenyl)-2-[[5-(3-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-ethoxyphenyl)-2-[[5-(3-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID1328956
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name(2S)-N-(4-ethoxyphenyl)-2-[[5-(3-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCOc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3cccc(OCC)c3)n2C)cc1
InChIInChI=1S/C22H26N4O3S/c1-5-28-18-12-10-17(11-13-18)23-21(27)15(3)30-22-25-24-20(26(22)4)16-8-7-9-19(14-16)29-6-2/h7-15H,5-6H2,1-4H3,(H,23,27)/t15-/m0/s1
InChIKeyMCCICACOCLDEFQ-HNNXBMFYSA-N
XLogP4.40
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethoxyphenyl)-2-[[5-(3-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2923954
N-(4-ethoxyphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235462
(2S)-N-(4-ethoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8939105
(2S)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 995937
(2R)-N-(4-acetylphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1164200
N-(4-acetylphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3167389
(2S)-N-(4-ethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895374
(2S)-N-(4-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977759
(2R)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 1304361
(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 2388281
(2S)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 2663382
(2S)-N-(4-ethoxyphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1313893

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-ethoxyphenyl)-2-[[5-(3-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(4-ethoxyphenyl)-2-[[5-(3-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 1328956) is (2S)-N-(4-ethoxyphenyl)-2-[[5-(3-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4-ethoxyphenyl)-2-[[5-(3-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4-ethoxyphenyl)-2-[[5-(3-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCOc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3cccc(OCC)c3)n2C)cc1.
What is the InChIKey of (2S)-N-(4-ethoxyphenyl)-2-[[5-(3-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is MCCICACOCLDEFQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-5-28-18-12-10-17(11-13-18)23-21(27)15(3)30-22-25-24-20(26(22)4)16-8-7-9-19(14-16)29-6-2/h7-15H,5-6H2,1-4H3,(H,23,27)/t15-/m0/s1.
What are the key properties of (2S)-N-(4-ethoxyphenyl)-2-[[5-(3-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(4-ethoxyphenyl)-2-[[5-(3-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 426.54 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-ethoxyphenyl)-2-[[5-(3-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 1328956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).