2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

C23H28N4O3S — CID 19637653

IUPAC2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1C(C)Oc1cccc(C)c1C
InChIInChI=1S/C23H28N4O3S/c1-6-27-22(17(4)30-20-12-7-9-15(2)16(20)3)25-26-23(27)31-14-21(28)24-18-10-8-11-19(13-18)29-5/h7-13,17H,6,14H2,1-5H3,(H,24,28)
InChIKeyAQPJXRKGSBBCLS-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.79
Rot. Bonds9

About 2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 19637653) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
PubChem CID19637653
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1C(C)Oc1cccc(C)c1C
InChIInChI=1S/C23H28N4O3S/c1-6-27-22(17(4)30-20-12-7-9-15(2)16(20)3)25-26-23(27)31-14-21(28)24-18-10-8-11-19(13-18)29-5/h7-13,17H,6,14H2,1-5H3,(H,24,28)
InChIKeyAQPJXRKGSBBCLS-UHFFFAOYSA-N
XLogP4.79
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306329
2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 19637323
N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870061
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 19640826
N-(3-bromophenyl)-2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883783
2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 19643869
N-(4-acetamido-3-methylphenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869034
2-[[4-ethyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 17306017
N-(4-acetylphenyl)-2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19635938
N-(4-bromo-3-chlorophenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870208
2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 19637313
2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3157767

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 19637653) is 2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1C(C)Oc1cccc(C)c1C.
What is the InChIKey of 2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is AQPJXRKGSBBCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-6-27-22(17(4)30-20-12-7-9-15(2)16(20)3)25-26-23(27)31-14-21(28)24-18-10-8-11-19(13-18)29-5/h7-13,17H,6,14H2,1-5H3,(H,24,28).
What are the key properties of 2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 440.57 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 19637653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).