4-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)butanamide

C21H23ClN4OS — CID 42734313

IUPAC4-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)butanamide
SMILESCc1nnc(SCCCC(=O)NCCc2ccccc2)n1-c1cccc(Cl)c1
InChIInChI=1S/C21H23ClN4OS/c1-16-24-25-21(26(16)19-10-5-9-18(22)15-19)28-14-6-11-20(27)23-13-12-17-7-3-2-4-8-17/h2-5,7-10,15H,6,11-14H2,1H3,(H,23,27)
InChIKeyIZZDRJGTZWBOKQ-UHFFFAOYSA-N
MW414.96 g/mol
LogP4.46
Rot. Bonds9

About 4-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)butanamide

4-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)butanamide (PubChem CID 42734313) has the molecular formula C21H23ClN4OS and a molecular weight of 414.96 g/mol. Its IUPAC name is 4-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name4-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)butanamide
PubChem CID42734313
Molecular FormulaC21H23ClN4OS
Molecular Weight414.96 g/mol
Exact Mass414.13
IUPAC Name4-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)butanamide
SMILESCc1nnc(SCCCC(=O)NCCc2ccccc2)n1-c1cccc(Cl)c1
InChIInChI=1S/C21H23ClN4OS/c1-16-24-25-21(26(16)19-10-5-9-18(22)15-19)28-14-6-11-20(27)23-13-12-17-7-3-2-4-8-17/h2-5,7-10,15H,6,11-14H2,1H3,(H,23,27)
InChIKeyIZZDRJGTZWBOKQ-UHFFFAOYSA-N
XLogP4.46
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide
CID 42734479
N-(3,3-diphenylpropyl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 42734300
2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 1451170
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 3976453
4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide
CID 4211740
5-[4-(3-chlorophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-propylpentanamide
CID 59856170
2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 55570689
5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)pentanamide
CID 42730657
4-(4-chlorophenyl)-3-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole
CID 3314275
5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide
CID 3968296
1-[4-[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 4019113
4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)butanamide
CID 42734658

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)butanamide?
The IUPAC name of 4-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)butanamide (CID 42734313) is 4-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)butanamide.
What is the SMILES notation for 4-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)butanamide?
The canonical SMILES for 4-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)butanamide is Cc1nnc(SCCCC(=O)NCCc2ccccc2)n1-c1cccc(Cl)c1.
What is the InChIKey of 4-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)butanamide?
The InChIKey is IZZDRJGTZWBOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4OS/c1-16-24-25-21(26(16)19-10-5-9-18(22)15-19)28-14-6-11-20(27)23-13-12-17-7-3-2-4-8-17/h2-5,7-10,15H,6,11-14H2,1H3,(H,23,27).
What are the key properties of 4-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)butanamide?
4-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)butanamide has a molecular weight of 414.96 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 42734313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).