ethyl 1-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate

C12H19N3O2 — CID 79472482

IUPACethyl 1-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2nncn2CC(C)C)CC1
InChIInChI=1S/C12H19N3O2/c1-4-17-11(16)12(5-6-12)10-14-13-8-15(10)7-9(2)3/h8-9H,4-7H2,1-3H3
InChIKeyQGMYPLBUEWYXFN-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.53
Rot. Bonds5

About ethyl 1-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate

ethyl 1-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate (PubChem CID 79472482) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl 1-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate
PubChem CID79472482
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nameethyl 1-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2nncn2CC(C)C)CC1
InChIInChI=1S/C12H19N3O2/c1-4-17-11(16)12(5-6-12)10-14-13-8-15(10)7-9(2)3/h8-9H,4-7H2,1-3H3
InChIKeyQGMYPLBUEWYXFN-UHFFFAOYSA-N
XLogP1.53
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(4-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
CID 79471932
ethyl 1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate
CID 79472710
ethyl 2-ethyl-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoate
CID 79471717
4-ethyl-1-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine
CID 55107399
ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate
CID 79480856
ethyl 1-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate
CID 79472496
ethyl 1-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)cyclopropane-1-carboxylate
CID 103294349
ethyl 1-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclopropane-1-carboxylate
CID 79472270
ethyl 1-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate
CID 79471646
ethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate
CID 79823108
ethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohexane-1-carboxylate
CID 79823195
ethyl 1-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate
CID 79471145

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate (CID 79472482) is ethyl 1-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2nncn2CC(C)C)CC1.
What is the InChIKey of ethyl 1-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate?
The InChIKey is QGMYPLBUEWYXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-4-17-11(16)12(5-6-12)10-14-13-8-15(10)7-9(2)3/h8-9H,4-7H2,1-3H3.
What are the key properties of ethyl 1-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate?
ethyl 1-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 79472482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).