[(1R)-1-[4-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium

C22H27ClN5OS+ — CID 2665262

IUPAC[(1R)-1-[4-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCC[C@H](c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1Cc1ccccc1)[NH+](C)C
InChIInChI=1S/C22H26ClN5OS/c1-4-19(27(2)3)21-25-26-22(28(21)14-16-8-6-5-7-9-16)30-15-20(29)24-18-12-10-17(23)11-13-18/h5-13,19H,4,14-15H2,1-3H3,(H,24,29)/p+1/t19-/m1/s1
InChIKeyDKKLMMZAIVNSRM-LJQANCHMSA-O
MW445.01 g/mol
LogP3.31
Rot. Bonds9

About [(1R)-1-[4-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium

[(1R)-1-[4-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium (PubChem CID 2665262) has the molecular formula C22H27ClN5OS+ and a molecular weight of 445.01 g/mol. Its IUPAC name is [(1R)-1-[4-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-[4-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
PubChem CID2665262
Molecular FormulaC22H27ClN5OS+
Molecular Weight445.01 g/mol
Exact Mass444.16
IUPAC Name[(1R)-1-[4-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
SMILESCC[C@H](c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1Cc1ccccc1)[NH+](C)C
InChIInChI=1S/C22H26ClN5OS/c1-4-19(27(2)3)21-25-26-22(28(21)14-16-8-6-5-7-9-16)30-15-20(29)24-18-12-10-17(23)11-13-18/h5-13,19H,4,14-15H2,1-3H3,(H,24,29)/p+1/t19-/m1/s1
InChIKeyDKKLMMZAIVNSRM-LJQANCHMSA-O
XLogP3.31
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.01
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1R)-1-[4-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

[(1S)-1-[4-benzyl-5-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2668780
[(1S)-1-[4-benzyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2669723
[(1S)-1-[4-benzyl-5-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252496
N-(4-acetamidophenyl)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41040640
[(1S)-1-[4-benzyl-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2665634
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 7988948
N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126176127
[(1R)-1-[5-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-benzyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 7252607
[(1S)-1-[4-butyl-5-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2128592
N-(4-chlorophenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1457190
[(1S)-1-[4-butyl-5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium
CID 2669277
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2127832

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The IUPAC name of [(1R)-1-[4-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium (CID 2665262) is [(1R)-1-[4-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-[4-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-[4-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium is CC[C@H](c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1Cc1ccccc1)[NH+](C)C.
What is the InChIKey of [(1R)-1-[4-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
The InChIKey is DKKLMMZAIVNSRM-LJQANCHMSA-O. The full InChI is InChI=1S/C22H26ClN5OS/c1-4-19(27(2)3)21-25-26-22(28(21)14-16-8-6-5-7-9-16)30-15-20(29)24-18-12-10-17(23)11-13-18/h5-13,19H,4,14-15H2,1-3H3,(H,24,29)/p+1/t19-/m1/s1.
What are the key properties of [(1R)-1-[4-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium?
[(1R)-1-[4-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium has a molecular weight of 445.01 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[4-benzyl-5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-dimethylazanium is sourced from PubChem (CID 2665262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).