ethyl 1-(5-amino-1-methyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate

C13H22N4O2 — CID 113432052

IUPACethyl 1-(5-amino-1-methyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(N)n(C)n2)CCCCCC1
InChIInChI=1S/C13H22N4O2/c1-3-19-11(18)13(8-6-4-5-7-9-13)10-15-12(14)17(2)16-10/h3-9H2,1-2H3,(H2,14,15,16)
InChIKeyYBTCDLZQXCRXPG-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.55
Rot. Bonds3

About ethyl 1-(5-amino-1-methyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate

ethyl 1-(5-amino-1-methyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate (PubChem CID 113432052) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl 1-(5-amino-1-methyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-amino-1-methyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate
PubChem CID113432052
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Nameethyl 1-(5-amino-1-methyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(N)n(C)n2)CCCCCC1
InChIInChI=1S/C13H22N4O2/c1-3-19-11(18)13(8-6-4-5-7-9-13)10-15-12(14)17(2)16-10/h3-9H2,1-2H3,(H2,14,15,16)
InChIKeyYBTCDLZQXCRXPG-UHFFFAOYSA-N
XLogP1.55
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate
CID 79471344
ethyl 1-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate
CID 79471646
ethyl 1-(2-methyl-5-propyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate
CID 79472280
ethyl 1-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexane-1-carboxylate
CID 114351861
ethyl 1-(2-dodecyltetrazol-5-yl)cyclopentane-1-carboxylate
CID 10619675
ethyl 1-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate
CID 79472496
diethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate
CID 2825180
ethyl 1-([1,3]thiazolo[4,5-b]pyrazin-2-yl)cyclohexane-1-carboxylate
CID 106678127
ethyl 1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate
CID 79472710
ethyl 1-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxylate
CID 79480839
ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate
CID 79480856
ethyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 15029975

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-amino-1-methyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate?
The IUPAC name of ethyl 1-(5-amino-1-methyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate (CID 113432052) is ethyl 1-(5-amino-1-methyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate.
What is the SMILES notation for ethyl 1-(5-amino-1-methyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate?
The canonical SMILES for ethyl 1-(5-amino-1-methyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate is CCOC(=O)C1(c2nc(N)n(C)n2)CCCCCC1.
What is the InChIKey of ethyl 1-(5-amino-1-methyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate?
The InChIKey is YBTCDLZQXCRXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-3-19-11(18)13(8-6-4-5-7-9-13)10-15-12(14)17(2)16-10/h3-9H2,1-2H3,(H2,14,15,16).
What are the key properties of ethyl 1-(5-amino-1-methyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate?
ethyl 1-(5-amino-1-methyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-amino-1-methyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate is sourced from PubChem (CID 113432052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).