N-[2-(3-methylphenoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H24N4O2S2 — CID 27737850

IUPACN-[2-(3-methylphenoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(OCCNC(=O)CSc2nnc(Cc3cccs3)n2-c2ccccc2)c1
InChIInChI=1S/C24H24N4O2S2/c1-18-7-5-10-20(15-18)30-13-12-25-23(29)17-32-24-27-26-22(16-21-11-6-14-31-21)28(24)19-8-3-2-4-9-19/h2-11,14-15H,12-13,16-17H2,1H3,(H,25,29)
InChIKeyYGEIMXXYULQHFL-UHFFFAOYSA-N
MW464.62 g/mol
LogP4.52
Rot. Bonds10

About N-[2-(3-methylphenoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-(3-methylphenoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 27737850) has the molecular formula C24H24N4O2S2 and a molecular weight of 464.62 g/mol. Its IUPAC name is N-[2-(3-methylphenoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3-methylphenoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID27737850
Molecular FormulaC24H24N4O2S2
Molecular Weight464.62 g/mol
Exact Mass464.13
IUPAC NameN-[2-(3-methylphenoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(OCCNC(=O)CSc2nnc(Cc3cccs3)n2-c2ccccc2)c1
InChIInChI=1S/C24H24N4O2S2/c1-18-7-5-10-20(15-18)30-13-12-25-23(29)17-32-24-27-26-22(16-21-11-6-14-31-21)28(24)19-8-3-2-4-9-19/h2-11,14-15H,12-13,16-17H2,1H3,(H,25,29)
InChIKeyYGEIMXXYULQHFL-UHFFFAOYSA-N
XLogP4.52
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-methylbutoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55876049
N-pentyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40670199
N-(3-methylphenyl)-2-[[4-(4-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2037919
N-(3,5-dimethoxyphenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55363313
N-[2-(3-methylphenoxy)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40738965
N-cyclopropyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40659734
2-[[4-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2029718
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 40728436
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 42414904
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 30009933
N-(cyclopentylcarbamoyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27737660
N-(2-bromo-4-methylphenyl)-2-[[4-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2029833

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(3-methylphenoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 27737850) is N-[2-(3-methylphenoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(3-methylphenoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(3-methylphenoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cccc(OCCNC(=O)CSc2nnc(Cc3cccs3)n2-c2ccccc2)c1.
What is the InChIKey of N-[2-(3-methylphenoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YGEIMXXYULQHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S2/c1-18-7-5-10-20(15-18)30-13-12-25-23(29)17-32-24-27-26-22(16-21-11-6-14-31-21)28(24)19-8-3-2-4-9-19/h2-11,14-15H,12-13,16-17H2,1H3,(H,25,29).
What are the key properties of N-[2-(3-methylphenoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-(3-methylphenoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 464.62 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenoxy)ethyl]-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 27737850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).