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

C13H21N3O2S — CID 645850

IUPACethyl 2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(C2CCCCC2)n1C
InChIInChI=1S/C13H21N3O2S/c1-3-18-11(17)9-19-13-15-14-12(16(13)2)10-7-5-4-6-8-10/h10H,3-9H2,1-2H3
InChIKeyPZNUIWKRRKGPPI-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.52
Rot. Bonds5

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

ethyl 2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 645850) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is ethyl 2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID645850
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Nameethyl 2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(C2CCCCC2)n1C
InChIInChI=1S/C13H21N3O2S/c1-3-18-11(17)9-19-13-15-14-12(16(13)2)10-7-5-4-6-8-10/h10H,3-9H2,1-2H3
InChIKeyPZNUIWKRRKGPPI-UHFFFAOYSA-N
XLogP2.52
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 645850) is ethyl 2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCOC(=O)CSc1nnc(C2CCCCC2)n1C.
What is the InChIKey of ethyl 2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is PZNUIWKRRKGPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-3-18-11(17)9-19-13-15-14-12(16(13)2)10-7-5-4-6-8-10/h10H,3-9H2,1-2H3.
What are the key properties of ethyl 2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
ethyl 2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 283.40 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 645850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).