N-[2-(2-methylphenoxy)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H22N4O2S — CID 55909002

IUPACN-[2-(2-methylphenoxy)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)NCCOc2ccccc2C)cc1
InChIInChI=1S/C20H22N4O2S/c1-15-7-9-17(10-8-15)24-14-22-23-20(24)27-13-19(25)21-11-12-26-18-6-4-3-5-16(18)2/h3-10,14H,11-13H2,1-2H3,(H,21,25)
InChIKeyIUEGXPULASCFKA-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.17
Rot. Bonds8

About N-[2-(2-methylphenoxy)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-(2-methylphenoxy)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55909002) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[2-(2-methylphenoxy)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(2-methylphenoxy)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID55909002
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-[2-(2-methylphenoxy)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2cnnc2SCC(=O)NCCOc2ccccc2C)cc1
InChIInChI=1S/C20H22N4O2S/c1-15-7-9-17(10-8-15)24-14-22-23-20(24)27-13-19(25)21-11-12-26-18-6-4-3-5-16(18)2/h3-10,14H,11-13H2,1-2H3,(H,21,25)
InChIKeyIUEGXPULASCFKA-UHFFFAOYSA-N
XLogP3.17
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.17
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-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-naphthalen-1-yloxyethyl)acetamide
CID 55888625
N-[2-(3-methylphenoxy)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40738965
N-hexyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34392141
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
N-(cyclopropylmethyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34832601
N-[2-(2,6-dimethylphenoxy)ethyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55717117
6-[[2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]hexanoic acid
CID 119219999
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxypropyl)acetamide
CID 33176126
N-[2-(4-methoxyphenyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31922303
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35353776
N-[2-(2-methoxyphenoxy)ethyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40750135
N-[2-(1-adamantyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55535494

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylphenoxy)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(2-methylphenoxy)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55909002) is N-[2-(2-methylphenoxy)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(2-methylphenoxy)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(2-methylphenoxy)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2cnnc2SCC(=O)NCCOc2ccccc2C)cc1.
What is the InChIKey of N-[2-(2-methylphenoxy)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is IUEGXPULASCFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-15-7-9-17(10-8-15)24-14-22-23-20(24)27-13-19(25)21-11-12-26-18-6-4-3-5-16(18)2/h3-10,14H,11-13H2,1-2H3,(H,21,25).
What are the key properties of N-[2-(2-methylphenoxy)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-(2-methylphenoxy)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 382.49 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylphenoxy)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55909002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).