ethyl 5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxylate

C12H19N3O2 — CID 55184564

IUPACethyl 5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CC2CCCCC2)n1
InChIInChI=1S/C12H19N3O2/c1-2-17-12(16)11-13-10(14-15-11)8-9-6-4-3-5-7-9/h9H,2-8H2,1H3,(H,13,14,15)
InChIKeyGWOMILSQCLDRDB-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.10
Rot. Bonds4

About ethyl 5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxylate

ethyl 5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxylate (PubChem CID 55184564) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl 5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxylate
PubChem CID55184564
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nameethyl 5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CC2CCCCC2)n1
InChIInChI=1S/C12H19N3O2/c1-2-17-12(16)11-13-10(14-15-11)8-9-6-4-3-5-7-9/h9H,2-8H2,1H3,(H,13,14,15)
InChIKeyGWOMILSQCLDRDB-UHFFFAOYSA-N
XLogP2.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxylate (CID 55184564) is ethyl 5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(CC2CCCCC2)n1.
What is the InChIKey of ethyl 5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is GWOMILSQCLDRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-2-17-12(16)11-13-10(14-15-11)8-9-6-4-3-5-7-9/h9H,2-8H2,1H3,(H,13,14,15).
What are the key properties of ethyl 5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(cyclohexylmethyl)-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 55184564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).