2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

C23H26N4O2S — CID 1153811

IUPAC2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccccc1OCc1nnc(SCC(=O)N2CCCC2)n1Cc1ccccc1
InChIInChI=1S/C23H26N4O2S/c1-18-9-5-6-12-20(18)29-16-21-24-25-23(27(21)15-19-10-3-2-4-11-19)30-17-22(28)26-13-7-8-14-26/h2-6,9-12H,7-8,13-17H2,1H3
InChIKeyZMWSXGNDSWRJMU-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.93
Rot. Bonds8

About 2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 1153811) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID1153811
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccccc1OCc1nnc(SCC(=O)N2CCCC2)n1Cc1ccccc1
InChIInChI=1S/C23H26N4O2S/c1-18-9-5-6-12-20(18)29-16-21-24-25-23(27(21)15-19-10-3-2-4-11-19)30-17-22(28)26-13-7-8-14-26/h2-6,9-12H,7-8,13-17H2,1H3
InChIKeyZMWSXGNDSWRJMU-UHFFFAOYSA-N
XLogP3.93
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 1153811) is 2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is Cc1ccccc1OCc1nnc(SCC(=O)N2CCCC2)n1Cc1ccccc1.
What is the InChIKey of 2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is ZMWSXGNDSWRJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-18-9-5-6-12-20(18)29-16-21-24-25-23(27(21)15-19-10-3-2-4-11-19)30-17-22(28)26-13-7-8-14-26/h2-6,9-12H,7-8,13-17H2,1H3.
What are the key properties of 2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 422.55 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 1153811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).