N,N-diethyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H24N4O2S — CID 861754

IUPACN,N-diethyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc(COc2ccccc2)n1CC
InChIInChI=1S/C17H24N4O2S/c1-4-20(5-2)16(22)13-24-17-19-18-15(21(17)6-3)12-23-14-10-8-7-9-11-14/h7-11H,4-6,12-13H2,1-3H3
InChIKeySWGYALIYPPHDLM-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.84
Rot. Bonds9

About N,N-diethyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N,N-diethyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 861754) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is N,N-diethyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID861754
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC NameN,N-diethyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc(COc2ccccc2)n1CC
InChIInChI=1S/C17H24N4O2S/c1-4-20(5-2)16(22)13-24-17-19-18-15(21(17)6-3)12-23-14-10-8-7-9-11-14/h7-11H,4-6,12-13H2,1-3H3
InChIKeySWGYALIYPPHDLM-UHFFFAOYSA-N
XLogP2.84
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 861754) is N,N-diethyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(CC)C(=O)CSc1nnc(COc2ccccc2)n1CC.
What is the InChIKey of N,N-diethyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SWGYALIYPPHDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-4-20(5-2)16(22)13-24-17-19-18-15(21(17)6-3)12-23-14-10-8-7-9-11-14/h7-11H,4-6,12-13H2,1-3H3.
What are the key properties of N,N-diethyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N,N-diethyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 348.47 g/mol, XLogP of 2.84, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 861754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).