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

C20H22N4O4S — CID 7445854

IUPACN-(2,5-dimethoxyphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2n[nH]c(=O)n2CCc2ccccc2)c1
InChIInChI=1S/C20H22N4O4S/c1-27-15-8-9-17(28-2)16(12-15)21-18(25)13-29-20-23-22-19(26)24(20)11-10-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyRDOUFEVLKJWDLC-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.56
Rot. Bonds9

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

N-(2,5-dimethoxyphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7445854) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7445854
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC NameN-(2,5-dimethoxyphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2n[nH]c(=O)n2CCc2ccccc2)c1
InChIInChI=1S/C20H22N4O4S/c1-27-15-8-9-17(28-2)16(12-15)21-18(25)13-29-20-23-22-19(26)24(20)11-10-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyRDOUFEVLKJWDLC-UHFFFAOYSA-N
XLogP2.56
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 41487316
2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 8708070
N-(4-chlorophenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7445869
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41471870
N-(2-methylpropyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24761669
N-(4-methoxy-2-nitrophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4008251
4-benzyl-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 18091546
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 4885353
2-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(2-phenylethyl)acetamide
CID 136617308
N-[(2-methoxyphenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7434422
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 40689167
N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-2-phenylacetamide
CID 4186213

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7445854) is N-(2,5-dimethoxyphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(OC)c(NC(=O)CSc2n[nH]c(=O)n2CCc2ccccc2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RDOUFEVLKJWDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-27-15-8-9-17(28-2)16(12-15)21-18(25)13-29-20-23-22-19(26)24(20)11-10-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of N-(2,5-dimethoxyphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,5-dimethoxyphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 414.49 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7445854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).