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

C16H20N4O4S — CID 9347471

IUPAC2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1OC
InChIInChI=1S/C16H20N4O4S/c1-23-12-6-3-10(7-13(12)24-2)8-17-14(21)9-25-16-19-18-15(22)20(16)11-4-5-11/h3,6-7,11H,4-5,8-9H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyQMCATKLAGADDMA-UHFFFAOYSA-N
MW364.43 g/mol
LogP1.33
Rot. Bonds8

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

2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 9347471) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
PubChem CID9347471
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1OC
InChIInChI=1S/C16H20N4O4S/c1-23-12-6-3-10(7-13(12)24-2)8-17-14(21)9-25-16-19-18-15(22)20(16)11-4-5-11/h3,6-7,11H,4-5,8-9H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyQMCATKLAGADDMA-UHFFFAOYSA-N
XLogP1.33
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2089800
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 9347450
3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 8889899
4-cyclopropyl-3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 18202104
2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 3466271
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide
CID 40749504
3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 9347231
methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 2417313
4-cyclopropyl-3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 9346379
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9454278
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylacetamide
CID 2707709
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 7042763

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (CID 9347471) is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CSc2n[nH]c(=O)n2C2CC2)cc1OC.
What is the InChIKey of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The InChIKey is QMCATKLAGADDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-23-12-6-3-10(7-13(12)24-2)8-17-14(21)9-25-16-19-18-15(22)20(16)11-4-5-11/h3,6-7,11H,4-5,8-9H2,1-2H3,(H,17,21)(H,18,22).
What are the key properties of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 364.43 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 9347471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).