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

C26H26N4O3S2 — CID 43869359

IUPAC2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
SMILESCOc1ccccc1OC(C)c1nnc(SCC(=O)Nc2ccccc2SC)n1-c1ccccc1
InChIInChI=1S/C26H26N4O3S2/c1-18(33-22-15-9-8-14-21(22)32-2)25-28-29-26(30(25)19-11-5-4-6-12-19)35-17-24(31)27-20-13-7-10-16-23(20)34-3/h4-16,18H,17H2,1-3H3,(H,27,31)
InChIKeyLLZMPNGPHGNPRA-UHFFFAOYSA-N
MW506.65 g/mol
LogP5.87
Rot. Bonds10

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

2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide (PubChem CID 43869359) has the molecular formula C26H26N4O3S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
PubChem CID43869359
Molecular FormulaC26H26N4O3S2
Molecular Weight506.65 g/mol
Exact Mass506.14
IUPAC Name2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
SMILESCOc1ccccc1OC(C)c1nnc(SCC(=O)Nc2ccccc2SC)n1-c1ccccc1
InChIInChI=1S/C26H26N4O3S2/c1-18(33-22-15-9-8-14-21(22)32-2)25-28-29-26(30(25)19-11-5-4-6-12-19)35-17-24(31)27-20-13-7-10-16-23(20)34-3/h4-16,18H,17H2,1-3H3,(H,27,31)
InChIKeyLLZMPNGPHGNPRA-UHFFFAOYSA-N
XLogP5.87
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 43869469
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 43869456
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 43869428
N-(5-fluoro-2-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869473
N-(2,4-dimethoxyphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869332
N-(2,5-dimethoxyphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869492
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869451
N-(3-acetamido-4-methylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869401
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 17137060
N-(3-chloro-2-methylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43884885
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 43868412
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4180801

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide (CID 43869359) is 2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide is COc1ccccc1OC(C)c1nnc(SCC(=O)Nc2ccccc2SC)n1-c1ccccc1.
What is the InChIKey of 2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide?
The InChIKey is LLZMPNGPHGNPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S2/c1-18(33-22-15-9-8-14-21(22)32-2)25-28-29-26(30(25)19-11-5-4-6-12-19)35-17-24(31)27-20-13-7-10-16-23(20)34-3/h4-16,18H,17H2,1-3H3,(H,27,31).
What are the key properties of 2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide?
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide has a molecular weight of 506.65 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 43869359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).