2-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H22N4O4S — CID 1154820

IUPAC2-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-n2c(COc3ccc(OC)cc3)nnc2SCC(N)=O)cc1
InChIInChI=1S/C20H22N4O4S/c1-3-27-16-6-4-14(5-7-16)24-19(22-23-20(24)29-13-18(21)25)12-28-17-10-8-15(26-2)9-11-17/h4-11H,3,12-13H2,1-2H3,(H2,21,25)
InChIKeyQGENYLRSZIGMSC-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.83
Rot. Bonds10

About 2-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1154820) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1154820
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name2-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-n2c(COc3ccc(OC)cc3)nnc2SCC(N)=O)cc1
InChIInChI=1S/C20H22N4O4S/c1-3-27-16-6-4-14(5-7-16)24-19(22-23-20(24)29-13-18(21)25)12-28-17-10-8-15(26-2)9-11-17/h4-11H,3,12-13H2,1-2H3,(H2,21,25)
InChIKeyQGENYLRSZIGMSC-UHFFFAOYSA-N
XLogP2.83
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1169804
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2026321
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 4026406
2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865041
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 2039776
2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16505240
2-[[5-[(4-bromophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 5097556
2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 2528972
2-[[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074224
1-[4-ethoxy-3-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
CID 16542256
2-[[5-[(4-chlorophenoxy)methyl]-4-(2-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154871
2-[[5-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1156322

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1154820) is 2-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(-n2c(COc3ccc(OC)cc3)nnc2SCC(N)=O)cc1.
What is the InChIKey of 2-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QGENYLRSZIGMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-3-27-16-6-4-14(5-7-16)24-19(22-23-20(24)29-13-18(21)25)12-28-17-10-8-15(26-2)9-11-17/h4-11H,3,12-13H2,1-2H3,(H2,21,25).
What are the key properties of 2-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 414.49 g/mol, XLogP of 2.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1154820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).