2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone

C23H26N4O3S — CID 648133

IUPAC2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCOc1ccccc1OCc1nnc(SCC(=O)N2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C23H26N4O3S/c1-29-19-12-6-7-13-20(19)30-16-21-24-25-23(27(21)18-10-4-2-5-11-18)31-17-22(28)26-14-8-3-9-15-26/h2,4-7,10-13H,3,8-9,14-17H2,1H3
InChIKeyIFZNGUXXLLLINM-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.96
Rot. Bonds8

About 2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone

2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 648133) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID648133
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCOc1ccccc1OCc1nnc(SCC(=O)N2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C23H26N4O3S/c1-29-19-12-6-7-13-20(19)30-16-21-24-25-23(27(21)18-10-4-2-5-11-18)31-17-22(28)26-14-8-3-9-15-26/h2,4-7,10-13H,3,8-9,14-17H2,1H3
InChIKeyIFZNGUXXLLLINM-UHFFFAOYSA-N
XLogP3.96
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 648133) is 2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is COc1ccccc1OCc1nnc(SCC(=O)N2CCCCC2)n1-c1ccccc1.
What is the InChIKey of 2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is IFZNGUXXLLLINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-29-19-12-6-7-13-20(19)30-16-21-24-25-23(27(21)18-10-4-2-5-11-18)31-17-22(28)26-14-8-3-9-15-26/h2,4-7,10-13H,3,8-9,14-17H2,1H3.
What are the key properties of 2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 438.55 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 648133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).