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

C20H22N4O3S — CID 21378693

IUPACN-(4-ethoxyphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2n[nH]c(COc3cccc(C)c3)n2)cc1
InChIInChI=1S/C20H22N4O3S/c1-3-26-16-9-7-15(8-10-16)21-19(25)13-28-20-22-18(23-24-20)12-27-17-6-4-5-14(2)11-17/h4-11H,3,12-13H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyOWBZKTCDJXRNND-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.82
Rot. Bonds9

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

N-(4-ethoxyphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 21378693) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID21378693
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-(4-ethoxyphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2n[nH]c(COc3cccc(C)c3)n2)cc1
InChIInChI=1S/C20H22N4O3S/c1-3-26-16-9-7-15(8-10-16)21-19(25)13-28-20-22-18(23-24-20)12-27-17-6-4-5-14(2)11-17/h4-11H,3,12-13H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyOWBZKTCDJXRNND-UHFFFAOYSA-N
XLogP3.82
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-dimethylphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378674
N-(3,4-dichlorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378700
propyl 3-[[2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 21378726
N-(4-iodo-2,6-dimethylphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378715
N-(4-cyanophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4856656
N-(2,6-dimethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378755
N-(4-methoxyphenyl)-2-[[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1132761
N-(2-methyl-5-nitrophenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378691
N-(3,5-dichlorophenyl)-2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378624
N-(4-bromo-3-methylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378959
3-[[2-[[5-[(4-ethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 21378964
2-[[5-[(2,6-dimethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 21378825

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 21378693) is N-(4-ethoxyphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2n[nH]c(COc3cccc(C)c3)n2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OWBZKTCDJXRNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-3-26-16-9-7-15(8-10-16)21-19(25)13-28-20-22-18(23-24-20)12-27-17-6-4-5-14(2)11-17/h4-11H,3,12-13H2,1-2H3,(H,21,25)(H,22,23,24).
What are the key properties of N-(4-ethoxyphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-ethoxyphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 398.49 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 21378693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).