2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide

C20H22N4O2S — CID 35989721

IUPAC2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
SMILESCOc1ccccc1-n1cnnc1SCC(=O)NCCCc1ccccc1
InChIInChI=1S/C20H22N4O2S/c1-26-18-12-6-5-11-17(18)24-15-22-23-20(24)27-14-19(25)21-13-7-10-16-8-3-2-4-9-16/h2-6,8-9,11-12,15H,7,10,13-14H2,1H3,(H,21,25)
InChIKeyREXCHPAFTKLXQN-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.12
Rot. Bonds9

About 2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide

2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide (PubChem CID 35989721) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
PubChem CID35989721
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
SMILESCOc1ccccc1-n1cnnc1SCC(=O)NCCCc1ccccc1
InChIInChI=1S/C20H22N4O2S/c1-26-18-12-6-5-11-17(18)24-15-22-23-20(24)27-14-19(25)21-13-7-10-16-8-3-2-4-9-16/h2-6,8-9,11-12,15H,7,10,13-14H2,1H3,(H,21,25)
InChIKeyREXCHPAFTKLXQN-UHFFFAOYSA-N
XLogP3.12
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7871672
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24571160
2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 7455398
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 40623216
methyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
CID 9345253
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573205
N-benzyl-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 42303137
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 2520010
2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 29156008
N-(5-chloro-2-pyridinyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2126022
ethyl 4-[[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
CID 16518287
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2570962

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide (CID 35989721) is 2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide is COc1ccccc1-n1cnnc1SCC(=O)NCCCc1ccccc1.
What is the InChIKey of 2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide?
The InChIKey is REXCHPAFTKLXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-26-18-12-6-5-11-17(18)24-15-22-23-20(24)27-14-19(25)21-13-7-10-16-8-3-2-4-9-16/h2-6,8-9,11-12,15H,7,10,13-14H2,1H3,(H,21,25).
What are the key properties of 2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide?
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide has a molecular weight of 382.49 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 35989721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).