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

C12H19N3O2 — CID 79471344

IUPACethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2n[nH]c(C)n2)CCCCC1
InChIInChI=1S/C12H19N3O2/c1-3-17-11(16)12(7-5-4-6-8-12)10-13-9(2)14-15-10/h3-8H2,1-2H3,(H,13,14,15)
InChIKeyQLKIKDZDSUVMRJ-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.88
Rot. Bonds3

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

ethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate (PubChem CID 79471344) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate
PubChem CID79471344
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nameethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2n[nH]c(C)n2)CCCCC1
InChIInChI=1S/C12H19N3O2/c1-3-17-11(16)12(7-5-4-6-8-12)10-13-9(2)14-15-10/h3-8H2,1-2H3,(H,13,14,15)
InChIKeyQLKIKDZDSUVMRJ-UHFFFAOYSA-N
XLogP1.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate (CID 79471344) is ethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate is CCOC(=O)C1(c2n[nH]c(C)n2)CCCCC1.
What is the InChIKey of ethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate?
The InChIKey is QLKIKDZDSUVMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-3-17-11(16)12(7-5-4-6-8-12)10-13-9(2)14-15-10/h3-8H2,1-2H3,(H,13,14,15).
What are the key properties of ethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate?
ethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 79471344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).