[(1R)-2-[[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]-dimethylazanium

C22H28N5OS+ — CID 7538338

IUPAC[(1R)-2-[[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]-dimethylazanium
SMILESCCc1ccc(-c2nc(SCC(=O)NC[C@@H](c3ccccc3)[NH+](C)C)n[nH]2)cc1
InChIInChI=1S/C22H27N5OS/c1-4-16-10-12-18(13-11-16)21-24-22(26-25-21)29-15-20(28)23-14-19(27(2)3)17-8-6-5-7-9-17/h5-13,19H,4,14-15H2,1-3H3,(H,23,28)(H,24,25,26)/p+1/t19-/m0/s1
InChIKeyJGPPSTUAJDDSRB-IBGZPJMESA-O
MW410.57 g/mol
LogP2.13
Rot. Bonds9

About [(1R)-2-[[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]-dimethylazanium

[(1R)-2-[[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]-dimethylazanium (PubChem CID 7538338) has the molecular formula C22H28N5OS+ and a molecular weight of 410.57 g/mol. Its IUPAC name is [(1R)-2-[[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-2-[[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]-dimethylazanium
PubChem CID7538338
Molecular FormulaC22H28N5OS+
Molecular Weight410.57 g/mol
Exact Mass410.20
IUPAC Name[(1R)-2-[[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]-dimethylazanium
SMILESCCc1ccc(-c2nc(SCC(=O)NC[C@@H](c3ccccc3)[NH+](C)C)n[nH]2)cc1
InChIInChI=1S/C22H27N5OS/c1-4-16-10-12-18(13-11-16)21-24-22(26-25-21)29-15-20(28)23-14-19(27(2)3)17-8-6-5-7-9-17/h5-13,19H,4,14-15H2,1-3H3,(H,23,28)(H,24,25,26)/p+1/t19-/m0/s1
InChIKeyJGPPSTUAJDDSRB-IBGZPJMESA-O
XLogP2.13
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(1R)-2-[[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]-dimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

[(1S)-2-[[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]-dimethylazanium
CID 7538340
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7908480
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 8885161
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 8885151
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538569
N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8885275
N-(2,6-dimethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538406
N-(2-acetylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538094
N-(3-ethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7557618
N-(4-ethylphenyl)-2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 22579674
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 7537941
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(furan-2-yl)ethyl]acetamide
CID 8885286

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]-dimethylazanium?
The IUPAC name of [(1R)-2-[[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]-dimethylazanium (CID 7538338) is [(1R)-2-[[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-2-[[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]-dimethylazanium?
The canonical SMILES for [(1R)-2-[[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]-dimethylazanium is CCc1ccc(-c2nc(SCC(=O)NC[C@@H](c3ccccc3)[NH+](C)C)n[nH]2)cc1.
What is the InChIKey of [(1R)-2-[[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]-dimethylazanium?
The InChIKey is JGPPSTUAJDDSRB-IBGZPJMESA-O. The full InChI is InChI=1S/C22H27N5OS/c1-4-16-10-12-18(13-11-16)21-24-22(26-25-21)29-15-20(28)23-14-19(27(2)3)17-8-6-5-7-9-17/h5-13,19H,4,14-15H2,1-3H3,(H,23,28)(H,24,25,26)/p+1/t19-/m0/s1.
What are the key properties of [(1R)-2-[[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]-dimethylazanium?
[(1R)-2-[[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]-dimethylazanium has a molecular weight of 410.57 g/mol, XLogP of 2.13, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]-dimethylazanium is sourced from PubChem (CID 7538338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).