ethyl 4-(3,5-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate

C14H23N3O2 — CID 83232841

IUPACethyl 4-(3,5-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1C1CC(C)CC(C)C1
InChIInChI=1S/C14H23N3O2/c1-5-19-14(18)13-16-15-11(4)17(13)12-7-9(2)6-10(3)8-12/h9-10,12H,5-8H2,1-4H3
InChIKeyLKIYNICWRZFISJ-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.76
Rot. Bonds3

About ethyl 4-(3,5-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate

ethyl 4-(3,5-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 83232841) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is ethyl 4-(3,5-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,5-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate
PubChem CID83232841
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Nameethyl 4-(3,5-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1C1CC(C)CC(C)C1
InChIInChI=1S/C14H23N3O2/c1-5-19-14(18)13-16-15-11(4)17(13)12-7-9(2)6-10(3)8-12/h9-10,12H,5-8H2,1-4H3
InChIKeyLKIYNICWRZFISJ-UHFFFAOYSA-N
XLogP2.76
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 4-(3,5-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate (CID 83232841) is ethyl 4-(3,5-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(3,5-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 4-(3,5-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nnc(C)n1C1CC(C)CC(C)C1.
What is the InChIKey of ethyl 4-(3,5-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is LKIYNICWRZFISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-5-19-14(18)13-16-15-11(4)17(13)12-7-9(2)6-10(3)8-12/h9-10,12H,5-8H2,1-4H3.
What are the key properties of ethyl 4-(3,5-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate?
ethyl 4-(3,5-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 265.36 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 83232841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).