2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylphenyl)acetamide

C20H22N4O2S — CID 2649911

IUPAC2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
SMILESCOCCCn1cnnc1SCC(=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H22N4O2S/c1-26-13-5-12-24-15-21-23-20(24)27-14-19(25)22-18-10-8-17(9-11-18)16-6-3-2-4-7-16/h2-4,6-11,15H,5,12-14H2,1H3,(H,22,25)
InChIKeyVPWDJRHRBPIABA-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.71
Rot. Bonds9

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

2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylphenyl)acetamide (PubChem CID 2649911) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
PubChem CID2649911
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
SMILESCOCCCn1cnnc1SCC(=O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H22N4O2S/c1-26-13-5-12-24-15-21-23-20(24)27-14-19(25)22-18-10-8-17(9-11-18)16-6-3-2-4-7-16/h2-4,6-11,15H,5,12-14H2,1H3,(H,22,25)
InChIKeyVPWDJRHRBPIABA-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
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

N-(3,5-difluorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51287068
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78828271
5-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
CID 86921460
N-[2-(4-fluorophenyl)ethyl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37286588
2-[[4-(3-methoxypropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 16659236
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide
CID 8987761
1-(4-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78759597
3-ethylsulfanyl-4-(3-methoxypropyl)-1,2,4-triazole
CID 78759618
N-(3,4-dimethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 705246
2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 7894502
3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
CID 87018075
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylphenyl)acetamide?
The IUPAC name of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylphenyl)acetamide (CID 2649911) is 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylphenyl)acetamide?
The canonical SMILES for 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylphenyl)acetamide is COCCCn1cnnc1SCC(=O)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylphenyl)acetamide?
The InChIKey is VPWDJRHRBPIABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-26-13-5-12-24-15-21-23-20(24)27-14-19(25)22-18-10-8-17(9-11-18)16-6-3-2-4-7-16/h2-4,6-11,15H,5,12-14H2,1H3,(H,22,25).
What are the key properties of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylphenyl)acetamide?
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylphenyl)acetamide has a molecular weight of 382.49 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylphenyl)acetamide is sourced from PubChem (CID 2649911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).