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

C22H25N3O3S — CID 1149318

IUPACcyclohexyl 2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCn1c(COc2cccc3ccccc23)nnc1SCC(=O)OC1CCCCC1
InChIInChI=1S/C22H25N3O3S/c1-25-20(14-27-19-13-7-9-16-8-5-6-12-18(16)19)23-24-22(25)29-15-21(26)28-17-10-3-2-4-11-17/h5-9,12-13,17H,2-4,10-11,14-15H2,1H3
InChIKeyDOVVWXBRLZMPIK-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.52
Rot. Bonds7

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

cyclohexyl 2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 1149318) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is cyclohexyl 2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID1149318
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Namecyclohexyl 2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCn1c(COc2cccc3ccccc23)nnc1SCC(=O)OC1CCCCC1
InChIInChI=1S/C22H25N3O3S/c1-25-20(14-27-19-13-7-9-16-8-5-6-12-18(16)19)23-24-22(25)29-15-21(26)28-17-10-3-2-4-11-17/h5-9,12-13,17H,2-4,10-11,14-15H2,1H3
InChIKeyDOVVWXBRLZMPIK-UHFFFAOYSA-N
XLogP4.52
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 1149318) is cyclohexyl 2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is Cn1c(COc2cccc3ccccc23)nnc1SCC(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is DOVVWXBRLZMPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-25-20(14-27-19-13-7-9-16-8-5-6-12-18(16)19)23-24-22(25)29-15-21(26)28-17-10-3-2-4-11-17/h5-9,12-13,17H,2-4,10-11,14-15H2,1H3.
What are the key properties of cyclohexyl 2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
cyclohexyl 2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 411.53 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[4-methyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 1149318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).