ethyl 1-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate

C13H21N3O2 — CID 79472280

IUPACethyl 1-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate
SMILESCCCc1nc(C2(C(=O)OCC)CCC2)n(C)n1
InChIInChI=1S/C13H21N3O2/c1-4-7-10-14-11(16(3)15-10)13(8-6-9-13)12(17)18-5-2/h4-9H2,1-3H3
InChIKeySYMBKURHXHJVPQ-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.75
Rot. Bonds5

About ethyl 1-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate

ethyl 1-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate (PubChem CID 79472280) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 1-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate
PubChem CID79472280
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Nameethyl 1-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate
SMILESCCCc1nc(C2(C(=O)OCC)CCC2)n(C)n1
InChIInChI=1S/C13H21N3O2/c1-4-7-10-14-11(16(3)15-10)13(8-6-9-13)12(17)18-5-2/h4-9H2,1-3H3
InChIKeySYMBKURHXHJVPQ-UHFFFAOYSA-N
XLogP1.75
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 6-(3,5-diethyl-1,2,4-triazol-1-yl)hexanoate
CID 65700715
Ethyl 1-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate
CID 79471145
Ethyl 1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate
CID 79471146
Ethyl 1-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate
CID 79471147
Ethyl 1-(2,5-dimethyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate
CID 79471164
Ethyl 4-methyl-2-(4-methyl-1,2,4-triazol-3-yl)pentanoate
CID 79471173
Ethyl 2-(4-ethyl-1,2,4-triazol-3-yl)-4-methylpentanoate
CID 79471180
Ethyl 4-methyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)pentanoate
CID 79471185
Ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate
CID 79471191
Ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-methylpentanoate
CID 79471192
Ethyl 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate
CID 79471194
Ethyl 2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate
CID 79471215

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate (CID 79472280) is ethyl 1-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate is CCCc1nc(C2(C(=O)OCC)CCC2)n(C)n1.
What is the InChIKey of ethyl 1-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate?
The InChIKey is SYMBKURHXHJVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-4-7-10-14-11(16(3)15-10)13(8-6-9-13)12(17)18-5-2/h4-9H2,1-3H3.
What are the key properties of ethyl 1-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate?
ethyl 1-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate is sourced from PubChem (CID 79472280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).