2-[[5-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C17H19N5O5S — CID 655382

IUPAC2-[[5-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCOc1cc(-c2nnc(SCC(=O)Nc3cc(C)on3)n2C)cc(OC)c1O
InChIInChI=1S/C17H19N5O5S/c1-9-5-13(21-27-9)18-14(23)8-28-17-20-19-16(22(17)2)10-6-11(25-3)15(24)12(7-10)26-4/h5-7,24H,8H2,1-4H3,(H,18,21,23)
InChIKeyYOWJORQPDBDJQP-UHFFFAOYSA-N
MW405.44 g/mol
LogP2.23
Rot. Bonds7

About 2-[[5-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[[5-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 655382) has the molecular formula C17H19N5O5S and a molecular weight of 405.44 g/mol. Its IUPAC name is 2-[[5-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID655382
Molecular FormulaC17H19N5O5S
Molecular Weight405.44 g/mol
Exact Mass405.11
IUPAC Name2-[[5-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCOc1cc(-c2nnc(SCC(=O)Nc3cc(C)on3)n2C)cc(OC)c1O
InChIInChI=1S/C17H19N5O5S/c1-9-5-13(21-27-9)18-14(23)8-28-17-20-19-16(22(17)2)10-6-11(25-3)15(24)12(7-10)26-4/h5-7,24H,8H2,1-4H3,(H,18,21,23)
InChIKeyYOWJORQPDBDJQP-UHFFFAOYSA-N
XLogP2.23
TPSA124.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[[5-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 655382) is 2-[[5-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[[5-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[[5-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is COc1cc(-c2nnc(SCC(=O)Nc3cc(C)on3)n2C)cc(OC)c1O.
What is the InChIKey of 2-[[5-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is YOWJORQPDBDJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O5S/c1-9-5-13(21-27-9)18-14(23)8-28-17-20-19-16(22(17)2)10-6-11(25-3)15(24)12(7-10)26-4/h5-7,24H,8H2,1-4H3,(H,18,21,23).
What are the key properties of 2-[[5-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[[5-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 405.44 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 655382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).