2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C17H22N4O3S — CID 3172880

IUPAC2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NCC3CCCO3)n2C)cc1
InChIInChI=1S/C17H22N4O3S/c1-21-16(12-5-7-13(23-2)8-6-12)19-20-17(21)25-11-15(22)18-10-14-4-3-9-24-14/h5-8,14H,3-4,9-11H2,1-2H3,(H,18,22)
InChIKeyZPAPSGUVJAOBJE-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.88
Rot. Bonds7

About 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3172880) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3172880
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NCC3CCCO3)n2C)cc1
InChIInChI=1S/C17H22N4O3S/c1-21-16(12-5-7-13(23-2)8-6-12)19-20-17(21)25-11-15(22)18-10-14-4-3-9-24-14/h5-8,14H,3-4,9-11H2,1-2H3,(H,18,22)
InChIKeyZPAPSGUVJAOBJE-UHFFFAOYSA-N
XLogP1.88
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-((3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl)thio)-N-((tetrahydrofuran-2-yl)methyl)acetamide
CID 5067097
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1451189
2-{[5-(1,3-benzodioxol-5-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 2136441
N-cyclopropyl-2-{[4-ethyl-5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 2519964
3-(4-Methoxyphenyl)-4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 3228108
2-[5-(4-Methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
CID 4826240
Ethyl 2-[[2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate
CID 7119438
2-[5-(4-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 655531
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 1435263
Ethyl 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 647162
2-[4-(2-Methoxy-ethyl)-5-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-thiophen-2-ylmethyl-acetamide
CID 647446
2-(4-Benzyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 648407

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 3172880) is 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is COc1ccc(-c2nnc(SCC(=O)NCC3CCCO3)n2C)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is ZPAPSGUVJAOBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-21-16(12-5-7-13(23-2)8-6-12)19-20-17(21)25-11-15(22)18-10-14-4-3-9-24-14/h5-8,14H,3-4,9-11H2,1-2H3,(H,18,22).
What are the key properties of 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 362.46 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3172880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).