ethyl 1-(2-bicyclo[2.2.1]heptanyl)-5-methyltriazole-4-carboxylate

C13H19N3O2 — CID 114246227

IUPACethyl 1-(2-bicyclo[2.2.1]heptanyl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CC3CCC2C3)c1C
InChIInChI=1S/C13H19N3O2/c1-3-18-13(17)12-8(2)16(15-14-12)11-7-9-4-5-10(11)6-9/h9-11H,3-7H2,1-2H3
InChIKeyPCAXEFOCBLUGKL-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.12
Rot. Bonds3

About ethyl 1-(2-bicyclo[2.2.1]heptanyl)-5-methyltriazole-4-carboxylate

ethyl 1-(2-bicyclo[2.2.1]heptanyl)-5-methyltriazole-4-carboxylate (PubChem CID 114246227) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl 1-(2-bicyclo[2.2.1]heptanyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-bicyclo[2.2.1]heptanyl)-5-methyltriazole-4-carboxylate
PubChem CID114246227
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Nameethyl 1-(2-bicyclo[2.2.1]heptanyl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CC3CCC2C3)c1C
InChIInChI=1S/C13H19N3O2/c1-3-18-13(17)12-8(2)16(15-14-12)11-7-9-4-5-10(11)6-9/h9-11H,3-7H2,1-2H3
InChIKeyPCAXEFOCBLUGKL-UHFFFAOYSA-N
XLogP2.12
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(2-hydroxycyclopentyl)-5-methyltriazole-4-carboxylate
CID 103105021
ethyl 1,5-dimethyltriazole-4-carboxylate
CID 14969764
ethyl 5-tert-butyl-1-(2-hydroxycyclopentyl)triazole-4-carboxylate
CID 103106351
ethyl 5-cyclopropyl-1-propan-2-yltriazole-4-carboxylate
CID 103106966
ethyl (2R,4R)-7-bromo-1,9-diazatricyclo[4.3.0.02,4]nona-6,8-diene-8-carboxylate
CID 178121867
2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid
CID 82222614
ethyl 5-cyclopropyl-1-(3-methylcyclohexyl)triazole-4-carboxylate
CID 103107231
ethyl 5-(chloromethyl)-1-(2-ethylcyclohexyl)triazole-4-carboxylate
CID 103108928
ethyl 5-(chloromethyl)-1-(2-hydroxycyclohexyl)triazole-4-carboxylate
CID 103108880
ethyl 1-[(1-hydroxycyclopentyl)methyl]-5-methyltriazole-4-carboxylate
CID 103104950
prop-2-enyl 5-methyl-1-(3-methylcyclohexyl)triazole-4-carboxylate
CID 103114452
ethyl 2-(2-bicyclo[2.2.1]heptanylamino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526948

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-bicyclo[2.2.1]heptanyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-bicyclo[2.2.1]heptanyl)-5-methyltriazole-4-carboxylate (CID 114246227) is ethyl 1-(2-bicyclo[2.2.1]heptanyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-bicyclo[2.2.1]heptanyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-bicyclo[2.2.1]heptanyl)-5-methyltriazole-4-carboxylate is CCOC(=O)c1nnn(C2CC3CCC2C3)c1C.
What is the InChIKey of ethyl 1-(2-bicyclo[2.2.1]heptanyl)-5-methyltriazole-4-carboxylate?
The InChIKey is PCAXEFOCBLUGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-3-18-13(17)12-8(2)16(15-14-12)11-7-9-4-5-10(11)6-9/h9-11H,3-7H2,1-2H3.
What are the key properties of ethyl 1-(2-bicyclo[2.2.1]heptanyl)-5-methyltriazole-4-carboxylate?
ethyl 1-(2-bicyclo[2.2.1]heptanyl)-5-methyltriazole-4-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-bicyclo[2.2.1]heptanyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 114246227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).