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

C23H27N3O3S — CID 1163357

IUPACcyclohexyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(COc2cccc3ccccc23)nnc1SCC(=O)OC1CCCCC1
InChIInChI=1S/C23H27N3O3S/c1-2-26-21(15-28-20-14-8-10-17-9-6-7-13-19(17)20)24-25-23(26)30-16-22(27)29-18-11-4-3-5-12-18/h6-10,13-14,18H,2-5,11-12,15-16H2,1H3
InChIKeyHVBZBVRCARNBIJ-UHFFFAOYSA-N
MW425.55 g/mol
LogP5.00
Rot. Bonds8

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

cyclohexyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 1163357) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is cyclohexyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID1163357
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Namecyclohexyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(COc2cccc3ccccc23)nnc1SCC(=O)OC1CCCCC1
InChIInChI=1S/C23H27N3O3S/c1-2-26-21(15-28-20-14-8-10-17-9-6-7-13-19(17)20)24-25-23(26)30-16-22(27)29-18-11-4-3-5-12-18/h6-10,13-14,18H,2-5,11-12,15-16H2,1H3
InChIKeyHVBZBVRCARNBIJ-UHFFFAOYSA-N
XLogP5.00
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 1163357) is cyclohexyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is HVBZBVRCARNBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-2-26-21(15-28-20-14-8-10-17-9-6-7-13-19(17)20)24-25-23(26)30-16-22(27)29-18-11-4-3-5-12-18/h6-10,13-14,18H,2-5,11-12,15-16H2,1H3.
What are the key properties of cyclohexyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
cyclohexyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 425.55 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 1163357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).