N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C15H20N4O3S — CID 9290099

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)CSc1ncn[nH]1
InChIInChI=1S/C15H20N4O3S/c1-4-19(14(20)9-23-15-16-10-17-18-15)8-11-5-6-12(21-2)13(7-11)22-3/h5-7,10H,4,8-9H2,1-3H3,(H,16,17,18)
InChIKeyHWFQCZYOZLHOCX-UHFFFAOYSA-N
MW336.42 g/mol
LogP1.96
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 9290099) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID9290099
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)CSc1ncn[nH]1
InChIInChI=1S/C15H20N4O3S/c1-4-19(14(20)9-23-15-16-10-17-18-15)8-11-5-6-12(21-2)13(7-11)22-3/h5-7,10H,4,8-9H2,1-3H3,(H,16,17,18)
InChIKeyHWFQCZYOZLHOCX-UHFFFAOYSA-N
XLogP1.96
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 17431308
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 18134384
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 32661092
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 9290072
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxyphenyl)-N-ethylacetamide
CID 78808317
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 38843447
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 27955256
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 78815223
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 37063618
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27971577
2-(2,5-dichlorophenoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylacetamide
CID 55398454
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-phenylpropanamide
CID 78808087

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 9290099) is N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is CCN(Cc1ccc(OC)c(OC)c1)C(=O)CSc1ncn[nH]1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is HWFQCZYOZLHOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-4-19(14(20)9-23-15-16-10-17-18-15)8-11-5-6-12(21-2)13(7-11)22-3/h5-7,10H,4,8-9H2,1-3H3,(H,16,17,18).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 336.42 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 9290099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).