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

C19H20N4O2S — CID 654161

IUPAC2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3)n2C)cc1
InChIInChI=1S/C19H20N4O2S/c1-13-4-8-15(9-5-13)20-17(24)12-26-19-22-21-18(23(19)2)14-6-10-16(25-3)11-7-14/h4-11H,12H2,1-3H3,(H,20,24)
InChIKeyXECZONOOSBWFMI-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.53
Rot. Bonds6

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

2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 654161) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID654161
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3)n2C)cc1
InChIInChI=1S/C19H20N4O2S/c1-13-4-8-15(9-5-13)20-17(24)12-26-19-22-21-18(23(19)2)14-6-10-16(25-3)11-7-14/h4-11H,12H2,1-3H3,(H,20,24)
InChIKeyXECZONOOSBWFMI-UHFFFAOYSA-N
XLogP3.53
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 654161) is 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide is COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3)n2C)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is XECZONOOSBWFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-13-4-8-15(9-5-13)20-17(24)12-26-19-22-21-18(23(19)2)14-6-10-16(25-3)11-7-14/h4-11H,12H2,1-3H3,(H,20,24).
What are the key properties of 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 368.46 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 654161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).