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

C21H24N4O3S — CID 19633384

IUPACN-benzyl-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C21H24N4O3S/c1-3-25-19(14-28-18-11-9-17(27-2)10-12-18)23-24-21(25)29-15-20(26)22-13-16-7-5-4-6-8-16/h4-12H,3,13-15H2,1-2H3,(H,22,26)
InChIKeyOHWBPZPKCYACAV-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.29
Rot. Bonds10

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

N-benzyl-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19633384) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-benzyl-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19633384
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-benzyl-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C21H24N4O3S/c1-3-25-19(14-28-18-11-9-17(27-2)10-12-18)23-24-21(25)29-15-20(26)22-13-16-7-5-4-6-8-16/h4-12H,3,13-15H2,1-2H3,(H,22,26)
InChIKeyOHWBPZPKCYACAV-UHFFFAOYSA-N
XLogP3.29
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-benzyl-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-benzyl-2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633687
N-benzyl-2-[[5-[(3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21166069
N-benzyl-2-[[4-ethyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3894621
N-benzyl-2-[[4-ethyl-5-[(2-methoxy-4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4543388
N-benzyl-2-[[2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126360124
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
CID 63313409
2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 1157627
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1082103
N-benzyl-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633123
N-(4-ethoxyphenyl)-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3138532
2-[4-ethyl-5-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 17019373
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126158961

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19633384) is N-benzyl-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OHWBPZPKCYACAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-3-25-19(14-28-18-11-9-17(27-2)10-12-18)23-24-21(25)29-15-20(26)22-13-16-7-5-4-6-8-16/h4-12H,3,13-15H2,1-2H3,(H,22,26).
What are the key properties of N-benzyl-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 412.52 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19633384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).