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

C20H20N4O3S — CID 653773

IUPACN-(3-acetylphenyl)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1c(C)nnc1SCC(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C20H20N4O3S/c1-13(25)15-7-6-8-16(11-15)21-19(26)12-28-20-23-22-14(2)24(20)17-9-4-5-10-18(17)27-3/h4-11H,12H2,1-3H3,(H,21,26)
InChIKeyCMKPTSFMJKRIHY-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.52
Rot. Bonds7

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

N-(3-acetylphenyl)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 653773) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID653773
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC NameN-(3-acetylphenyl)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1c(C)nnc1SCC(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C20H20N4O3S/c1-13(25)15-7-6-8-16(11-15)21-19(26)12-28-20-23-22-14(2)24(20)17-9-4-5-10-18(17)27-3/h4-11H,12H2,1-3H3,(H,21,26)
InChIKeyCMKPTSFMJKRIHY-UHFFFAOYSA-N
XLogP3.52
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 653773) is N-(3-acetylphenyl)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccccc1-n1c(C)nnc1SCC(=O)Nc1cccc(C(C)=O)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CMKPTSFMJKRIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-13(25)15-7-6-8-16(11-15)21-19(26)12-28-20-23-22-14(2)24(20)17-9-4-5-10-18(17)27-3/h4-11H,12H2,1-3H3,(H,21,26).
What are the key properties of N-(3-acetylphenyl)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-acetylphenyl)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 396.47 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 653773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).