2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide

C16H22N4O2S — CID 651434

IUPAC2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
SMILESCOCCn1c(Cc2ccccc2)nnc1SCC(=O)N(C)C
InChIInChI=1S/C16H22N4O2S/c1-19(2)15(21)12-23-16-18-17-14(20(16)9-10-22-3)11-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3
InChIKeyUBBMOSCKSKNBLN-UHFFFAOYSA-N
MW334.45 g/mol
LogP1.70
Rot. Bonds8

About 2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide

2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide (PubChem CID 651434) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
PubChem CID651434
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
SMILESCOCCn1c(Cc2ccccc2)nnc1SCC(=O)N(C)C
InChIInChI=1S/C16H22N4O2S/c1-19(2)15(21)12-23-16-18-17-14(20(16)9-10-22-3)11-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3
InChIKeyUBBMOSCKSKNBLN-UHFFFAOYSA-N
XLogP1.70
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 1021236
2-[4-Methyl-5-(2-phenylethyl)-1,2,4-triazol-3-ylthio]acetamide
CID 6465714
2-{[4-ethyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 6469698
2-{[4-allyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 6470018
N-Isopropyl-2-[4-(3-methoxy-propyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 644545
2-(5-Benzyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-tert-butyl-acetamide
CID 648175
[4-(2-Methoxy-ethyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid isopropyl ester
CID 648206
N-tert-Butyl-2-(5-methyl-4-phenethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 650636
[5-Benzyl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid ethyl ester
CID 651935
2-[5-Benzyl-4-(3-methoxy-propyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-piperidin-1-yl-ethanone
CID 654788
N-tert-Butyl-2-[4-(3-methoxy-propyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 656035
2-[(4-Methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 844176

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide (CID 651434) is 2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide is COCCn1c(Cc2ccccc2)nnc1SCC(=O)N(C)C.
What is the InChIKey of 2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
The InChIKey is UBBMOSCKSKNBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-19(2)15(21)12-23-16-18-17-14(20(16)9-10-22-3)11-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3.
What are the key properties of 2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide?
2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide has a molecular weight of 334.45 g/mol, XLogP of 1.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide is sourced from PubChem (CID 651434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).