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

C17H22N4O3S — CID 55571319

IUPAC2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(oxolan-2-yl)ethyl]acetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)NCCC2CCCO2)cc1
InChIInChI=1S/C17H22N4O3S/c1-23-14-6-4-13(5-7-14)21-12-19-20-17(21)25-11-16(22)18-9-8-15-3-2-10-24-15/h4-7,12,15H,2-3,8-11H2,1H3,(H,18,22)
InChIKeyHBOCAJOKGWVXEL-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.05
Rot. Bonds8

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

2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(oxolan-2-yl)ethyl]acetamide (PubChem CID 55571319) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(oxolan-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(oxolan-2-yl)ethyl]acetamide
PubChem CID55571319
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(oxolan-2-yl)ethyl]acetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)NCCC2CCCO2)cc1
InChIInChI=1S/C17H22N4O3S/c1-23-14-6-4-13(5-7-14)21-12-19-20-17(21)25-11-16(22)18-9-8-15-3-2-10-24-15/h4-7,12,15H,2-3,8-11H2,1H3,(H,18,22)
InChIKeyHBOCAJOKGWVXEL-UHFFFAOYSA-N
XLogP2.05
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31922303
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573205
N-[2-(4-methoxyphenyl)ethyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide
CID 51561653
N-(4-cyclopentyloxyphenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55564555
N-[(3-fluoro-4-methylphenyl)methyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42310783
N-[2-(N-ethyl-2-methylanilino)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55717685
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 46582192
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 46462394
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55522655
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 40649289
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55514058
N-(cyclopropylmethyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34832601

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(oxolan-2-yl)ethyl]acetamide?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(oxolan-2-yl)ethyl]acetamide (CID 55571319) is 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(oxolan-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(oxolan-2-yl)ethyl]acetamide?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(oxolan-2-yl)ethyl]acetamide is COc1ccc(-n2cnnc2SCC(=O)NCCC2CCCO2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(oxolan-2-yl)ethyl]acetamide?
The InChIKey is HBOCAJOKGWVXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-23-14-6-4-13(5-7-14)21-12-19-20-17(21)25-11-16(22)18-9-8-15-3-2-10-24-15/h4-7,12,15H,2-3,8-11H2,1H3,(H,18,22).
What are the key properties of 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(oxolan-2-yl)ethyl]acetamide?
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(oxolan-2-yl)ethyl]acetamide has a molecular weight of 362.46 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(oxolan-2-yl)ethyl]acetamide is sourced from PubChem (CID 55571319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).