N-(3-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide

C20H20N4O3S — CID 1262685

IUPACN-(3-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide
SMILESCOc1cccc(NC(=O)Cc2nnc(SCC(=O)c3ccccc3)n2C)c1
InChIInChI=1S/C20H20N4O3S/c1-24-18(12-19(26)21-15-9-6-10-16(11-15)27-2)22-23-20(24)28-13-17(25)14-7-4-3-5-8-14/h3-11H,12-13H2,1-2H3,(H,21,26)
InChIKeyYTPADNBBXOIFMD-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.98
Rot. Bonds8

About N-(3-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide

N-(3-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide (PubChem CID 1262685) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide
PubChem CID1262685
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC NameN-(3-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide
SMILESCOc1cccc(NC(=O)Cc2nnc(SCC(=O)c3ccccc3)n2C)c1
InChIInChI=1S/C20H20N4O3S/c1-24-18(12-19(26)21-15-9-6-10-16(11-15)27-2)22-23-20(24)28-13-17(25)14-7-4-3-5-8-14/h3-11H,12-13H2,1-2H3,(H,21,26)
InChIKeyYTPADNBBXOIFMD-UHFFFAOYSA-N
XLogP2.98
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide (CID 1262685) is N-(3-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide is COc1cccc(NC(=O)Cc2nnc(SCC(=O)c3ccccc3)n2C)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide?
The InChIKey is YTPADNBBXOIFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-24-18(12-19(26)21-15-9-6-10-16(11-15)27-2)22-23-20(24)28-13-17(25)14-7-4-3-5-8-14/h3-11H,12-13H2,1-2H3,(H,21,26).
What are the key properties of N-(3-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide?
N-(3-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide has a molecular weight of 396.47 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)acetamide is sourced from PubChem (CID 1262685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).