2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H18N4O2S — CID 652261

IUPAC2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(COc2cccc3ccccc23)nnc1SCC(N)=O
InChIInChI=1S/C17H18N4O2S/c1-2-21-16(19-20-17(21)24-11-15(18)22)10-23-14-9-5-7-12-6-3-4-8-13(12)14/h3-9H,2,10-11H2,1H3,(H2,18,22)
InChIKeyVSYVLLUDRAPUNM-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.61
Rot. Bonds7

About 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 652261) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID652261
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(COc2cccc3ccccc23)nnc1SCC(N)=O
InChIInChI=1S/C17H18N4O2S/c1-2-21-16(19-20-17(21)24-11-15(18)22)10-23-14-9-5-7-12-6-3-4-8-13(12)14/h3-9H,2,10-11H2,1H3,(H2,18,22)
InChIKeyVSYVLLUDRAPUNM-UHFFFAOYSA-N
XLogP2.61
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 652261) is 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(COc2cccc3ccccc23)nnc1SCC(N)=O.
What is the InChIKey of 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VSYVLLUDRAPUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-2-21-16(19-20-17(21)24-11-15(18)22)10-23-14-9-5-7-12-6-3-4-8-13(12)14/h3-9H,2,10-11H2,1H3,(H2,18,22).
What are the key properties of 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 342.42 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 652261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).