N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C16H22N4O4S — CID 2089800

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NCc2ccc(OC)c(OC)c2)n[nH]c1=O
InChIInChI=1S/C16H22N4O4S/c1-4-7-20-15(22)18-19-16(20)25-10-14(21)17-9-11-5-6-12(23-2)13(8-11)24-3/h5-6,8H,4,7,9-10H2,1-3H3,(H,17,21)(H,18,22)
InChIKeySWTSWHWWLZOXHA-UHFFFAOYSA-N
MW366.44 g/mol
LogP1.41
Rot. Bonds9

About N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2089800) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2089800
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)NCc2ccc(OC)c(OC)c2)n[nH]c1=O
InChIInChI=1S/C16H22N4O4S/c1-4-7-20-15(22)18-19-16(20)25-10-14(21)17-9-11-5-6-12(23-2)13(8-11)24-3/h5-6,8H,4,7,9-10H2,1-3H3,(H,17,21)(H,18,22)
InChIKeySWTSWHWWLZOXHA-UHFFFAOYSA-N
XLogP1.41
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9347471
2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 41487316
N-(benzylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2524897
N-(3,3-diphenylpropyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 29324382
N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2618603
methyl 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 2650711
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylacetamide
CID 2707709
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-propylpiperazin-1-yl)acetamide
CID 4788921
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5126472
N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-pyrrol-3-yl)acetamide
CID 110769143
N-[2-(dimethylamino)-2-phenylethyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42903209
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9454278

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2089800) is N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)NCc2ccc(OC)c(OC)c2)n[nH]c1=O.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is SWTSWHWWLZOXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4S/c1-4-7-20-15(22)18-19-16(20)25-10-14(21)17-9-11-5-6-12(23-2)13(8-11)24-3/h5-6,8H,4,7,9-10H2,1-3H3,(H,17,21)(H,18,22).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 366.44 g/mol, XLogP of 1.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2089800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).