ethyl 1-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate

C13H21N3O2 — CID 79471646

IUPACethyl 1-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2nnc(C)n2C)CCCCC1
InChIInChI=1S/C13H21N3O2/c1-4-18-12(17)13(8-6-5-7-9-13)11-15-14-10(2)16(11)3/h4-9H2,1-3H3
InChIKeyDZRCOHHSUMHATK-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.89
Rot. Bonds3

About ethyl 1-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate

ethyl 1-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate (PubChem CID 79471646) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 1-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate
PubChem CID79471646
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Nameethyl 1-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2nnc(C)n2C)CCCCC1
InChIInChI=1S/C13H21N3O2/c1-4-18-12(17)13(8-6-5-7-9-13)11-15-14-10(2)16(11)3/h4-9H2,1-3H3
InChIKeyDZRCOHHSUMHATK-UHFFFAOYSA-N
XLogP1.89
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate
CID 79472496
ethyl 1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate
CID 79472710
ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate
CID 79480856
ethyl 1-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate
CID 79471145
ethyl 1-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexane-1-carboxylate
CID 114351861
ethyl 1-(4-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
CID 79471932
ethyl 1-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)cyclohexane-1-carboxylate
CID 103294350
ethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate
CID 79823195
ethyl 1-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)cycloheptane-1-carboxylate
CID 103294364
ethyl 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclobutane-1-carboxylate
CID 79471638
ethyl 1-(5-amino-1-methyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate
CID 113432052
methyl 1-(5-methyl-4-propyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
CID 79734088

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate (CID 79471646) is ethyl 1-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate is CCOC(=O)C1(c2nnc(C)n2C)CCCCC1.
What is the InChIKey of ethyl 1-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate?
The InChIKey is DZRCOHHSUMHATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-4-18-12(17)13(8-6-5-7-9-13)11-15-14-10(2)16(11)3/h4-9H2,1-3H3.
What are the key properties of ethyl 1-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate?
ethyl 1-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 79471646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).