ethyl 1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate

C12H17N3O2 — CID 79471234

IUPACethyl 1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(C3CC3)nn2C)CC1
InChIInChI=1S/C12H17N3O2/c1-3-17-11(16)12(6-7-12)10-13-9(8-4-5-8)14-15(10)2/h8H,3-7H2,1-2H3
InChIKeyBCHDILBAYWYAQQ-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.29
Rot. Bonds4

About ethyl 1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate

ethyl 1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate (PubChem CID 79471234) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is ethyl 1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
PubChem CID79471234
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Nameethyl 1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(C3CC3)nn2C)CC1
InChIInChI=1S/C12H17N3O2/c1-3-17-11(16)12(6-7-12)10-13-9(8-4-5-8)14-15(10)2/h8H,3-7H2,1-2H3
InChIKeyBCHDILBAYWYAQQ-UHFFFAOYSA-N
XLogP1.29
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate (CID 79471234) is ethyl 1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate is CCOC(=O)C1(c2nc(C3CC3)nn2C)CC1.
What is the InChIKey of ethyl 1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate?
The InChIKey is BCHDILBAYWYAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-3-17-11(16)12(6-7-12)10-13-9(8-4-5-8)14-15(10)2/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate?
ethyl 1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate has a molecular weight of 235.29 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 79471234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).