N-[2-(4-ethoxyphenoxy)phenyl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H28N4O3S — CID 30287423

IUPACN-[2-(4-ethoxyphenoxy)phenyl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(Oc2ccccc2NC(=O)CSc2nnc(-c3ccccc3C)n2CC)cc1
InChIInChI=1S/C27H28N4O3S/c1-4-31-26(22-11-7-6-10-19(22)3)29-30-27(31)35-18-25(32)28-23-12-8-9-13-24(23)34-21-16-14-20(15-17-21)33-5-2/h6-17H,4-5,18H2,1-3H3,(H,28,32)
InChIKeyKVALFHNKNHUKCY-UHFFFAOYSA-N
MW488.61 g/mol
LogP6.20
Rot. Bonds10

About N-[2-(4-ethoxyphenoxy)phenyl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-(4-ethoxyphenoxy)phenyl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 30287423) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is N-[2-(4-ethoxyphenoxy)phenyl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-ethoxyphenoxy)phenyl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID30287423
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC NameN-[2-(4-ethoxyphenoxy)phenyl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(Oc2ccccc2NC(=O)CSc2nnc(-c3ccccc3C)n2CC)cc1
InChIInChI=1S/C27H28N4O3S/c1-4-31-26(22-11-7-6-10-19(22)3)29-30-27(31)35-18-25(32)28-23-12-8-9-13-24(23)34-21-16-14-20(15-17-21)33-5-2/h6-17H,4-5,18H2,1-3H3,(H,28,32)
InChIKeyKVALFHNKNHUKCY-UHFFFAOYSA-N
XLogP6.20
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(4-ethoxyphenoxy)phenyl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2937227
N-(2-ethoxyphenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1242048
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 17469760
N-[1-(4-ethoxyphenyl)ethyl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55473948
2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 17302195
2-[[5-(2-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 19731971
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3352293
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1301033
2-[[5-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 21371083
N-(2-ethoxyphenyl)-2-[[4-ethyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303156
2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2048319
2-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
CID 34753517

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethoxyphenoxy)phenyl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(4-ethoxyphenoxy)phenyl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 30287423) is N-[2-(4-ethoxyphenoxy)phenyl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-ethoxyphenoxy)phenyl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-ethoxyphenoxy)phenyl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(Oc2ccccc2NC(=O)CSc2nnc(-c3ccccc3C)n2CC)cc1.
What is the InChIKey of N-[2-(4-ethoxyphenoxy)phenyl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KVALFHNKNHUKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-4-31-26(22-11-7-6-10-19(22)3)29-30-27(31)35-18-25(32)28-23-12-8-9-13-24(23)34-21-16-14-20(15-17-21)33-5-2/h6-17H,4-5,18H2,1-3H3,(H,28,32).
What are the key properties of N-[2-(4-ethoxyphenoxy)phenyl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-(4-ethoxyphenoxy)phenyl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 488.61 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethoxyphenoxy)phenyl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 30287423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).