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

C14H23N3O2 — CID 83233788

IUPACethyl 4-(4,4-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1C1CCC(C)(C)CC1
InChIInChI=1S/C14H23N3O2/c1-5-19-13(18)12-16-15-10(2)17(12)11-6-8-14(3,4)9-7-11/h11H,5-9H2,1-4H3
InChIKeyTXFJISPGFAKZLT-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.90
Rot. Bonds3

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

ethyl 4-(4,4-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 83233788) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is ethyl 4-(4,4-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4,4-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate
PubChem CID83233788
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Nameethyl 4-(4,4-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1C1CCC(C)(C)CC1
InChIInChI=1S/C14H23N3O2/c1-5-19-13(18)12-16-15-10(2)17(12)11-6-8-14(3,4)9-7-11/h11H,5-9H2,1-4H3
InChIKeyTXFJISPGFAKZLT-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4,4-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 4-(4,4-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate (CID 83233788) is ethyl 4-(4,4-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(4,4-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 4-(4,4-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nnc(C)n1C1CCC(C)(C)CC1.
What is the InChIKey of ethyl 4-(4,4-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is TXFJISPGFAKZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-5-19-13(18)12-16-15-10(2)17(12)11-6-8-14(3,4)9-7-11/h11H,5-9H2,1-4H3.
What are the key properties of ethyl 4-(4,4-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate?
ethyl 4-(4,4-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 265.36 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,4-dimethylcyclohexyl)-5-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 83233788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).