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

C16H27N3O2 — CID 79480856

IUPACethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate
SMILESCCOC(=O)C1(c2nnc(C)n2C(C)C)CCCCCC1
InChIInChI=1S/C16H27N3O2/c1-5-21-15(20)16(10-8-6-7-9-11-16)14-18-17-13(4)19(14)12(2)3/h12H,5-11H2,1-4H3
InChIKeyOYMQMMKEUXBJFJ-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.32
Rot. Bonds4

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

ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate (PubChem CID 79480856) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate
PubChem CID79480856
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Nameethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate
SMILESCCOC(=O)C1(c2nnc(C)n2C(C)C)CCCCCC1
InChIInChI=1S/C16H27N3O2/c1-5-21-15(20)16(10-8-6-7-9-11-16)14-18-17-13(4)19(14)12(2)3/h12H,5-11H2,1-4H3
InChIKeyOYMQMMKEUXBJFJ-UHFFFAOYSA-N
XLogP3.32
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.32
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)cyclohexane-1-carboxylate
CID 79471646
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-(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-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)cyclohexane-1-carboxylate
CID 103294350
ethyl 1-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)cycloheptane-1-carboxylate
CID 103294364
ethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate
CID 79823195
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-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate
CID 79472482
ethyl 1-(4-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
CID 79471932
ethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate
CID 79471344

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate?
The IUPAC name of ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate (CID 79480856) is ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate.
What is the SMILES notation for ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate?
The canonical SMILES for ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate is CCOC(=O)C1(c2nnc(C)n2C(C)C)CCCCCC1.
What is the InChIKey of ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate?
The InChIKey is OYMQMMKEUXBJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-5-21-15(20)16(10-8-6-7-9-11-16)14-18-17-13(4)19(14)12(2)3/h12H,5-11H2,1-4H3.
What are the key properties of ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate?
ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate is sourced from PubChem (CID 79480856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).