2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-naphthalen-1-yloxyethyl)acetamide

C24H24N4O2S — CID 55888625

IUPAC2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-naphthalen-1-yloxyethyl)acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)NCCOc2cccc3ccccc23)cc1C
InChIInChI=1S/C24H24N4O2S/c1-17-10-11-20(14-18(17)2)28-16-26-27-24(28)31-15-23(29)25-12-13-30-22-9-5-7-19-6-3-4-8-21(19)22/h3-11,14,16H,12-13,15H2,1-2H3,(H,25,29)
InChIKeyXGUOVBNJYRXKFQ-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.32
Rot. Bonds8

About 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-naphthalen-1-yloxyethyl)acetamide

2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-naphthalen-1-yloxyethyl)acetamide (PubChem CID 55888625) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-naphthalen-1-yloxyethyl)acetamide.

Molecular Properties

Compound Name2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-naphthalen-1-yloxyethyl)acetamide
PubChem CID55888625
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-naphthalen-1-yloxyethyl)acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)NCCOc2cccc3ccccc23)cc1C
InChIInChI=1S/C24H24N4O2S/c1-17-10-11-20(14-18(17)2)28-16-26-27-24(28)31-15-23(29)25-12-13-30-22-9-5-7-19-6-3-4-8-21(19)22/h3-11,14,16H,12-13,15H2,1-2H3,(H,25,29)
InChIKeyXGUOVBNJYRXKFQ-UHFFFAOYSA-N
XLogP4.32
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.32
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-[2-(2-methylphenoxy)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55909002
N-[2-(3-methylphenoxy)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40738965
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxypropyl)acetamide
CID 33176126
N-[2-(2,6-dimethylphenoxy)ethyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55717117
N-(3,4-diethoxyphenyl)-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 38377393
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethoxypropyl)acetamide
CID 24663971
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 39509188
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
CID 16529726
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-methylphenyl)acetamide
CID 41479325
N-[2-(2-methoxyphenoxy)ethyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40750135
N-[1-(3-chlorophenyl)ethyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46508446
3-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
CID 51326113

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-naphthalen-1-yloxyethyl)acetamide?
The IUPAC name of 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-naphthalen-1-yloxyethyl)acetamide (CID 55888625) is 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-naphthalen-1-yloxyethyl)acetamide.
What is the SMILES notation for 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-naphthalen-1-yloxyethyl)acetamide?
The canonical SMILES for 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-naphthalen-1-yloxyethyl)acetamide is Cc1ccc(-n2cnnc2SCC(=O)NCCOc2cccc3ccccc23)cc1C.
What is the InChIKey of 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-naphthalen-1-yloxyethyl)acetamide?
The InChIKey is XGUOVBNJYRXKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-17-10-11-20(14-18(17)2)28-16-26-27-24(28)31-15-23(29)25-12-13-30-22-9-5-7-19-6-3-4-8-21(19)22/h3-11,14,16H,12-13,15H2,1-2H3,(H,25,29).
What are the key properties of 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-naphthalen-1-yloxyethyl)acetamide?
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-naphthalen-1-yloxyethyl)acetamide has a molecular weight of 432.55 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-naphthalen-1-yloxyethyl)acetamide is sourced from PubChem (CID 55888625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).