2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[(1R)-1-(4-chlorophenyl)propyl]acetamide

C20H21ClN4OS — CID 41490393

IUPAC2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[(1R)-1-(4-chlorophenyl)propyl]acetamide
SMILESCC[C@@H](NC(=O)Cc1n[nH]c(=S)n1Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN4OS/c1-2-17(15-8-10-16(21)11-9-15)22-19(26)12-18-23-24-20(27)25(18)13-14-6-4-3-5-7-14/h3-11,17H,2,12-13H2,1H3,(H,22,26)(H,24,27)/t17-/m1/s1
InChIKeyHMHQUDTZPNKSRJ-QGZVFWFLSA-N
MW400.94 g/mol
LogP4.45
Rot. Bonds7

About 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[(1R)-1-(4-chlorophenyl)propyl]acetamide

2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[(1R)-1-(4-chlorophenyl)propyl]acetamide (PubChem CID 41490393) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[(1R)-1-(4-chlorophenyl)propyl]acetamide.

Molecular Properties

Compound Name2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[(1R)-1-(4-chlorophenyl)propyl]acetamide
PubChem CID41490393
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC Name2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[(1R)-1-(4-chlorophenyl)propyl]acetamide
SMILESCC[C@@H](NC(=O)Cc1n[nH]c(=S)n1Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN4OS/c1-2-17(15-8-10-16(21)11-9-15)22-19(26)12-18-23-24-20(27)25(18)13-14-6-4-3-5-7-14/h3-11,17H,2,12-13H2,1H3,(H,22,26)(H,24,27)/t17-/m1/s1
InChIKeyHMHQUDTZPNKSRJ-QGZVFWFLSA-N
XLogP4.45
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-ethoxyphenyl)acetamide
CID 27167963
N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-phenylacetamide
CID 4215513
N-[2-[[(1S)-1-(4-chlorophenyl)propyl]amino]-2-oxoethyl]-2-phenylacetamide
CID 41490453
N-[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]-2-phenylacetamide
CID 17450177
N-[(1R)-1-(4-chlorophenyl)propyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 41490246
N-[1-(4-chlorophenyl)propyl]-2-phenylmethoxyacetamide
CID 55497591
(3R)-3-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 2305123
N-(1,2-diphenylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 46564504
N-[1-(4-chlorophenyl)propyl]-2-(2-fluorophenyl)acetamide
CID 18158661
2-(4-chlorophenoxy)-N-[(1S)-1-phenylpropyl]acetamide
CID 30399638
2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 25403084
N-[1-(4-chlorophenyl)propyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 24600790

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[(1R)-1-(4-chlorophenyl)propyl]acetamide?
The IUPAC name of 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[(1R)-1-(4-chlorophenyl)propyl]acetamide (CID 41490393) is 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[(1R)-1-(4-chlorophenyl)propyl]acetamide.
What is the SMILES notation for 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[(1R)-1-(4-chlorophenyl)propyl]acetamide?
The canonical SMILES for 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[(1R)-1-(4-chlorophenyl)propyl]acetamide is CC[C@@H](NC(=O)Cc1n[nH]c(=S)n1Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[(1R)-1-(4-chlorophenyl)propyl]acetamide?
The InChIKey is HMHQUDTZPNKSRJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-2-17(15-8-10-16(21)11-9-15)22-19(26)12-18-23-24-20(27)25(18)13-14-6-4-3-5-7-14/h3-11,17H,2,12-13H2,1H3,(H,22,26)(H,24,27)/t17-/m1/s1.
What are the key properties of 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[(1R)-1-(4-chlorophenyl)propyl]acetamide?
2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[(1R)-1-(4-chlorophenyl)propyl]acetamide has a molecular weight of 400.94 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-[(1R)-1-(4-chlorophenyl)propyl]acetamide is sourced from PubChem (CID 41490393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).